N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C31H22BrClN6 — CID 3931800

About N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 3931800) has the molecular formula C31H22BrClN6 and a molecular weight of 593.92 g/mol. Its IUPAC name is N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• PubChem CID: 3931800
• Molecular Formula: C31H22BrClN6
• Molecular Weight: 593.92 g/mol
• Exact Mass: 592.08
• IUPAC Name: N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• SMILES: Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)N1C(=N2)C(Nc2ccc(Br)cc2)=Nc2ccccc21
• InChI: InChI=1S/C31H22BrClN6/c1-19-27-28(20-11-15-22(33)16-12-20)38-26-10-6-5-9-25(26)35-29(34-23-17-13-21(32)14-18-23)31(38)36-30(27)39(37-19)24-7-3-2-4-8-24/h2-18,28H,1H3,(H,34,35)
• InChIKey: VEVPDPWBTRNEAD-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 57.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.92
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The IUPAC name of N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 3931800) is N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

What is the SMILES notation for N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The canonical SMILES for N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)N1C(=N2)C(Nc2ccc(Br)cc2)=Nc2ccccc21.

What is the InChIKey of N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The InChIKey is VEVPDPWBTRNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrClN6/c1-19-27-28(20-11-15-22(33)16-12-20)38-26-10-6-5-9-25(26)35-29(34-23-17-13-21(32)14-18-23)31(38)36-30(27)39(37-19)24-7-3-2-4-8-24/h2-18,28H,1H3,(H,34,35).

What are the key properties of N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 593.92 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 3931800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).