17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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

C33H27BrN6 — CID 135467309

About 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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

17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 135467309) has the molecular formula C33H27BrN6 and a molecular weight of 587.53 g/mol. Its IUPAC name is 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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: 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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: 135467309
• Molecular Formula: C33H27BrN6
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.15
• IUPAC Name: 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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: Cc1ccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccc(Br)c2)c(C)c1
• InChI: InChI=1S/C33H27BrN6/c1-20-16-17-26(21(2)18-20)35-31-33-37-32-29(22(3)38-40(32)25-12-5-4-6-13-25)30(23-10-9-11-24(34)19-23)39(33)28-15-8-7-14-27(28)36-31/h4-19,30H,1-3H3,(H,35,36)
• InChIKey: WXICNPVNMXOTGK-UHFFFAOYSA-N
• XLogP: 8.36
• 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	587.53
LogP ≤ 5	8.36
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 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 135467309) is 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 Cc1ccc(/N=C2\Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2cccc(Br)c2)c(C)c1.

What is the InChIKey of 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 WXICNPVNMXOTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN6/c1-20-16-17-26(21(2)18-20)35-31-33-37-32-29(22(3)38-40(32)25-12-5-4-6-13-25)30(23-10-9-11-24(34)19-23)39(33)28-15-8-7-14-27(28)36-31/h4-19,30H,1-3H3,(H,35,36).

What are the key properties of 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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?

17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 587.53 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-bromophenyl)-N-(2,4-dimethylphenyl)-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 135467309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).