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H2TPTBP

CAT: 0931-T86540-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86540-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80528-89-8
Target
Others
Related Pathways
Others
Bioactivity
H2TPTBP functions as a small molecule ion indicator [1].
Smiles
C1(=C2C3=C(C(N2)=C(C=4C=5C(C(N4)=C(C=6NC(C(=C7N=C1C=8C7=CC=CC8)C9=CC=CC=C9)=C%10C6C=CC=C%10)C%11=CC=CC=C%11)=CC=CC5)C%12=CC=CC=C%12)C=CC=C3)C%13=CC=CC=C%13
Molecular Formula
C60H38N4
Molecular Weight
814.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H2Tptbp
CAS Number80528-89-8
PubChem CID16129882
IUPAC Name2,11,20,29-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
Molecular FormulaC60H38N4
Molecular Weight815.0
XLogP13.9
Topological Polar Surface Area57.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count64
Formal Charge0
Complexity1300
SMILES
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4C(=C(C5=NC(=C(C6=C7C=CC=CC7=C(N6)C(=C8C9=CC=CC=C9C2=N8)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C15)C1=CC=CC=C1)N3
InChI
InChI=1S/C60H38N4/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56/h1-36,61,64H
InChIKey
FTLBCTMWXUZNRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H2Tptbp
CAS: 80528-89-8
CID: 16129882
Formula: C60H38N4
MW: 815.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight815.0
XLogP313.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass814.30964723
Monoisotopic Mass814.30964723
Topological Polar Surface Area57.4 Ų
Heavy Atom Count64
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19332386-01H2TPTBP

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