(17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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

C31H21BrCl2N6 — CID 136815948

About (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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

(17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 136815948) has the molecular formula C31H21BrCl2N6 and a molecular weight of 628.36 g/mol. Its IUPAC name is (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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: (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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: 136815948
• Molecular Formula: C31H21BrCl2N6
• Molecular Weight: 628.36 g/mol
• Exact Mass: 626.04
• IUPAC Name: (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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: Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)/C(=N/c2ccc(Cl)cc2Cl)Nc2ccccc21
• InChI: InChI=1S/C31H21BrCl2N6/c1-18-27-28(19-8-7-9-20(32)16-19)39-26-13-6-5-12-25(26)36-29(35-24-15-14-21(33)17-23(24)34)31(39)37-30(27)40(38-18)22-10-3-2-4-11-22/h2-17,28H,1H3,(H,35,36)/t28-/m0/s1
• InChIKey: NMSCBCDTQCQHTO-NDEPHWFRSA-N
• XLogP: 9.05
• 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	628.36
LogP ≤ 5	9.05
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 (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 136815948) is (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)/C(=N/c2ccc(Cl)cc2Cl)Nc2ccccc21.

What is the InChIKey of (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 NMSCBCDTQCQHTO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H21BrCl2N6/c1-18-27-28(19-8-7-9-20(32)16-19)39-26-13-6-5-12-25(26)36-29(35-24-15-14-21(33)17-23(24)34)31(39)37-30(27)40(38-18)22-10-3-2-4-11-22/h2-17,28H,1H3,(H,35,36)/t28-/m0/s1.

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

(17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 628.36 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-17-(3-bromophenyl)-N-(2,4-dichlorophenyl)-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 136815948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).