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FeTMPyP pentachloride

CAT: 0024-sc-202609Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-202609Size:10 mg
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CAS Number
133314-07-5

Chemical Information

FeTMPyP pentachloride

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CAS Number133314-07-5
PubChem CID71433763
IUPAC Name7,12,17,24-tetrakis(1-methylpiperidin-4-yl)-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,7,12,14,16,21(24)-heptaene
Molecular FormulaC45H62N8
Molecular Weight715.0
XLogP3.8
Topological Polar Surface Area27.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count53
Formal Charge0
Complexity1590
SMILES
CN1CCC(CC1)C2=C3C=CC4=C(C5CCC6=C(C7=CC=C8N7C(N56)(N34)N9C2CCC9=C8C1CCN(CC1)C)C1CCN(CC1)C)C1CCN(CC1)C
InChI
InChI=1S/C45H62N8/c1-46-21-13-29(14-22-46)41-33-5-7-35-42(30-15-23-47(2)24-16-30)37-9-11-39-44(32-19-27-49(4)28-20-32)40-12-10-38-43(31-17-25-48(3)26-18-31)36-8-6-34(41)51(36)45(50(33)35,52(37)39)53(38)40/h5,7,10,12,29-32,34,37H,6,8-9,11,13-28H2,1-4H3
InChIKey
VTKLWUKNBYRMDP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of FeTMPyP pentachloride
CAS: 133314-07-5
CID: 71433763
Formula: C45H62N8
MW: 715.0
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight715.0
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass714.50974401
Monoisotopic Mass714.50974401
Topological Polar Surface Area27.6 Ų
Heavy Atom Count53
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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