5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C66H43BrN6 — CID 161477263

About 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 161477263) has the molecular formula C66H43BrN6 and a molecular weight of 1000.02 g/mol. Its IUPAC name is 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 161477263
• Molecular Formula: C66H43BrN6
• Molecular Weight: 1000.02 g/mol
• Exact Mass: 998.27
• IUPAC Name: 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: Brc1ccc2c(c1)N(c1ccccc1)c1cccc3nc(-c4ccccc4)n-2c13.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc(-c5ccc6ccccc6c5)cc3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C41H27N3.C25H16BrN3/c1-3-11-31(12-4-1)41-42-36-16-9-17-38-40(36)44(41)37-25-24-34(27-39(37)43(38)35-14-5-2-6-15-35)30-20-18-29(19-21-30)33-23-22-28-10-7-8-13-32(28)26-33;26-18-14-15-21-23(16-18)28(19-10-5-2-6-11-19)22-13-7-12-20-24(22)29(21)25(27-20)17-8-3-1-4-9-17/h1-27H;1-16H
• InChIKey: WDWNEMQVRNWXOZ-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.02
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 161477263) is 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is Brc1ccc2c(c1)N(c1ccccc1)c1cccc3nc(-c4ccccc4)n-2c13.c1ccc(-c2nc3cccc4c3n2-c2ccc(-c3ccc(-c5ccc6ccccc6c5)cc3)cc2N4c2ccccc2)cc1.

What is the InChIKey of 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is WDWNEMQVRNWXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3.C25H16BrN3/c1-3-11-31(12-4-1)41-42-36-16-9-17-38-40(36)44(41)37-25-24-34(27-39(37)43(38)35-14-5-2-6-15-35)30-20-18-29(19-21-30)33-23-22-28-10-7-8-13-32(28)26-33;26-18-14-15-21-23(16-18)28(19-10-5-2-6-11-19)22-13-7-12-20-24(22)29(21)25(27-20)17-8-3-1-4-9-17/h1-27H;1-16H.

What are the key properties of 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 1000.02 g/mol, XLogP of 18.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(4-naphthalen-2-ylphenyl)-8,15-diphenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 161477263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).