(17S)-N-(2,3-dimethylphenyl)-15-methyl-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

C36H34N6 — CID 136791622

IUPAC(17S)-N-(2,3-dimethylphenyl)-15-methyl-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
SMILESCc1cccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C36H34N6/c1-22(2)26-18-20-27(21-19-26)33-32-25(5)40-42(28-13-7-6-8-14-28)35(32)39-36-34(37-29-16-11-12-23(3)24(29)4)38-30-15-9-10-17-31(30)41(33)36/h6-22,33H,1-5H3,(H,37,38)/t33-/m0/s1
InChIKeyUKWHHINICJLQET-XIFFEERXSA-N
MW550.71 g/mol
LogP8.72
Rot. Bonds4

About (17S)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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 136791622) has the molecular formula C36H34N6 and a molecular weight of 550.71 g/mol. Its IUPAC name is (17S)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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 CID136791622
Molecular FormulaC36H34N6
Molecular Weight550.71 g/mol
Exact Mass550.28
IUPAC Name(17S)-N-(2,3-dimethylphenyl)-15-methyl-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
SMILESCc1cccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C36H34N6/c1-22(2)26-18-20-27(21-19-26)33-32-25(5)40-42(28-13-7-6-8-14-28)35(32)39-36-34(37-29-16-11-12-23(3)24(29)4)38-30-15-9-10-17-31(30)41(33)36/h6-22,33H,1-5H3,(H,37,38)/t33-/m0/s1
InChIKeyUKWHHINICJLQET-XIFFEERXSA-N
XLogP8.72
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (17S)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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 136791622) is (17S)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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 Cc1cccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of (17S)-N-(2,3-dimethylphenyl)-15-methyl-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 UKWHHINICJLQET-XIFFEERXSA-N. The full InChI is InChI=1S/C36H34N6/c1-22(2)26-18-20-27(21-19-26)33-32-25(5)40-42(28-13-7-6-8-14-28)35(32)39-36-34(37-29-16-11-12-23(3)24(29)4)38-30-15-9-10-17-31(30)41(33)36/h6-22,33H,1-5H3,(H,37,38)/t33-/m0/s1.
What are the key properties of (17S)-N-(2,3-dimethylphenyl)-15-methyl-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)-N-(2,3-dimethylphenyl)-15-methyl-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 550.71 g/mol, XLogP of 8.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(2,3-dimethylphenyl)-15-methyl-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 136791622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).