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

C33H27FN6 — CID 135497782

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

N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 135497782) has the molecular formula C33H27FN6 and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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: N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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: 135497782
• Molecular Formula: C33H27FN6
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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)C3c2ccccc2F)c1C
• InChI: InChI=1S/C33H27FN6/c1-20-12-11-18-26(21(20)2)35-31-33-37-32-29(22(3)38-40(32)23-13-5-4-6-14-23)30(24-15-7-8-16-25(24)34)39(33)28-19-10-9-17-27(28)36-31/h4-19,30H,1-3H3,(H,35,36)
• InChIKey: XTLOIXUZMMKQIV-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 57.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	7.73
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 N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 135497782) is N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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)C3c2ccccc2F)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 XTLOIXUZMMKQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6/c1-20-12-11-18-26(21(20)2)35-31-33-37-32-29(22(3)38-40(32)23-13-5-4-6-14-23)30(24-15-7-8-16-25(24)34)39(33)28-19-10-9-17-27(28)36-31/h4-19,30H,1-3H3,(H,35,36).

What are the key properties of N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine?

N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 526.62 g/mol, XLogP of 7.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-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 135497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).