N-(2,4-dichlorophenyl)-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

C31H22Cl2N6 — CID 135437499

About N-(2,4-dichlorophenyl)-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

N-(2,4-dichlorophenyl)-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 135437499) has the molecular formula C31H22Cl2N6 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-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: N-(2,4-dichlorophenyl)-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: 135437499
• Molecular Formula: C31H22Cl2N6
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-(2,4-dichlorophenyl)-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: Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)N1C(=N2)/C(=N/c2ccc(Cl)cc2Cl)Nc2ccccc21
• InChI: InChI=1S/C31H22Cl2N6/c1-19-27-28(20-10-4-2-5-11-20)38-26-15-9-8-14-25(26)35-29(34-24-17-16-21(32)18-23(24)33)31(38)36-30(27)39(37-19)22-12-6-3-7-13-22/h2-18,28H,1H3,(H,34,35)
• InChIKey: DVPYBCHLQNZWON-UHFFFAOYSA-N
• XLogP: 8.28
• 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	549.47
LogP ≤ 5	8.28
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-(2,4-dichlorophenyl)-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 N-(2,4-dichlorophenyl)-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 135437499) is N-(2,4-dichlorophenyl)-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 N-(2,4-dichlorophenyl)-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 N-(2,4-dichlorophenyl)-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 Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)N1C(=N2)/C(=N/c2ccc(Cl)cc2Cl)Nc2ccccc21.

What is the InChIKey of N-(2,4-dichlorophenyl)-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 DVPYBCHLQNZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N6/c1-19-27-28(20-10-4-2-5-11-20)38-26-15-9-8-14-25(26)35-29(34-24-17-16-21(32)18-23(24)33)31(38)36-30(27)39(37-19)22-12-6-3-7-13-22/h2-18,28H,1H3,(H,34,35).

What are the key properties of N-(2,4-dichlorophenyl)-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?

N-(2,4-dichlorophenyl)-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 549.47 g/mol, XLogP of 8.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-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 135437499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).