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Mcl1-IN-12 10mg

CAT: 0628-A18379-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A18379-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2042211-12-9

Chemical Information

Mcl1-IN-12
CAS Number2042211-12-9
PubChem CID134140038
IUPAC NameN-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
Molecular FormulaC45H46N4O6S2
Molecular Weight803.0
XLogP11.9
Topological Polar Surface Area184
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count57
Formal Charge0
Complexity1520
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-])C(CCC2(C)C)(C)C
InChI
InChI=1S/C45H46N4O6S2/c1-29-26-38-39(45(5,6)23-22-44(38,3)4)28-37(29)30(2)31-12-14-32(15-13-31)42(50)47-34-18-16-33(17-19-34)43(51)48-57(54,55)36-20-21-40(41(27-36)49(52)53)46-24-25-56-35-10-8-7-9-11-35/h7-21,26-28,46H,2,22-25H2,1,3-6H3,(H,47,50)(H,48,51)
InChIKey
PVBCFXWUROOQLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mcl1-IN-12
CAS: 2042211-12-9
CID: 134140038
Formula: C45H46N4O6S2
MW: 803.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight803.0
XLogP311.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass802.28587755
Monoisotopic Mass802.28587755
Topological Polar Surface Area184 Ų
Heavy Atom Count57
Formal Charge0
Complexity1520
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

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