(17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine

C33H28N6 — CID 135976696

About (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 135976696) has the molecular formula C33H28N6 and a molecular weight of 508.63 g/mol. Its IUPAC name is (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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-13,17-diphenyl-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: 135976696
• Molecular Formula: C33H28N6
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.24
• IUPAC Name: (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
• SMILES: Cc1cccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)c1C
• InChI: InChI=1S/C33H28N6/c1-21-13-12-19-26(22(21)2)34-31-33-36-32-29(23(3)37-39(32)25-16-8-5-9-17-25)30(24-14-6-4-7-15-24)38(33)28-20-11-10-18-27(28)35-31/h4-20,30H,1-3H3,(H,34,35)/t30-/m0/s1
• InChIKey: INYPDIDYTKXVDI-PMERELPUSA-N
• XLogP: 7.59
• TPSA: 57.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 135976696) is (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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-13,17-diphenyl-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-13,17-diphenyl-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]3c2ccccc2)c1C.

What is the InChIKey of (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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 INYPDIDYTKXVDI-PMERELPUSA-N. The full InChI is InChI=1S/C33H28N6/c1-21-13-12-19-26(22(21)2)34-31-33-36-32-29(23(3)37-39(32)25-16-8-5-9-17-25)30(24-14-6-4-7-15-24)38(33)28-20-11-10-18-27(28)35-31/h4-20,30H,1-3H3,(H,34,35)/t30-/m0/s1.

What are the key properties of (17S)-N-(2,3-dimethylphenyl)-15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 508.63 g/mol, XLogP of 7.59, 3 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-13,17-diphenyl-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 135976696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).