17-(3-bromophenyl)-N-(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 4290426

About 17-(3-bromophenyl)-N-(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

17-(3-bromophenyl)-N-(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 4290426) has the molecular formula C31H22BrClN6 and a molecular weight of 593.92 g/mol. Its IUPAC name is 17-(3-bromophenyl)-N-(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: 17-(3-bromophenyl)-N-(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: 4290426
• Molecular Formula: C31H22BrClN6
• Molecular Weight: 593.92 g/mol
• Exact Mass: 592.08
• IUPAC Name: 17-(3-bromophenyl)-N-(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(c1cccc(Br)c1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21
• InChI: InChI=1S/C31H22BrClN6/c1-19-27-28(20-8-7-9-21(32)18-20)38-26-13-6-5-12-25(26)35-29(34-23-16-14-22(33)15-17-23)31(38)36-30(27)39(37-19)24-10-3-2-4-11-24/h2-18,28H,1H3,(H,34,35)
• InChIKey: RNGVNEXJUHWHEP-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 17-(3-bromophenyl)-N-(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 17-(3-bromophenyl)-N-(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 4290426) is 17-(3-bromophenyl)-N-(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 17-(3-bromophenyl)-N-(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 17-(3-bromophenyl)-N-(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(c1cccc(Br)c1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21.

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

What are the key properties of 17-(3-bromophenyl)-N-(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?

17-(3-bromophenyl)-N-(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 17-(3-bromophenyl)-N-(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 4290426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).