(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

C35H32N6 — CID 136792686

IUPAC(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1ccc(C(C)C)cc1
InChIInChI=1S/C35H32N6/c1-22(2)25-18-20-26(21-19-25)32-31-24(4)39-41(27-13-6-5-7-14-27)34(31)38-35-33(36-28-15-9-8-12-23(28)3)37-29-16-10-11-17-30(29)40(32)35/h5-22,32H,1-4H3,(H,36,37)/t32-/m0/s1
InChIKeyCGIABUXSABCFFH-YTTGMZPUSA-N
MW536.68 g/mol
LogP8.41
Rot. Bonds4

About (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (PubChem CID 136792686) has the molecular formula C35H32N6 and a molecular weight of 536.68 g/mol. Its IUPAC name is (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.

Molecular Properties

Compound Name(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
PubChem CID136792686
Molecular FormulaC35H32N6
Molecular Weight536.68 g/mol
Exact Mass536.27
IUPAC Name(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
SMILESCc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1ccc(C(C)C)cc1
InChIInChI=1S/C35H32N6/c1-22(2)25-18-20-26(21-19-25)32-31-24(4)39-41(27-13-6-5-7-14-27)34(31)38-35-33(36-28-15-9-8-12-23(28)3)37-29-16-10-11-17-30(29)40(32)35/h5-22,32H,1-4H3,(H,36,37)/t32-/m0/s1
InChIKeyCGIABUXSABCFFH-YTTGMZPUSA-N
XLogP8.41
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The IUPAC name of (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine (CID 136792686) is (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine.
What is the SMILES notation for (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The canonical SMILES for (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is Cc1ccccc1/N=C1\Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1ccc(C(C)C)cc1.
What is the InChIKey of (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
The InChIKey is CGIABUXSABCFFH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32N6/c1-22(2)25-18-20-26(21-19-25)32-31-24(4)39-41(27-13-6-5-7-14-27)34(31)38-35-33(36-28-15-9-8-12-23(28)3)37-29-16-10-11-17-30(29)40(32)35/h5-22,32H,1-4H3,(H,36,37)/t32-/m0/s1.
What are the key properties of (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?
(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine has a molecular weight of 536.68 g/mol, XLogP of 8.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine is sourced from PubChem (CID 136792686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).