17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C162H102Br4N4 — CID 159709867

About 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 159709867) has the molecular formula C162H102Br4N4 and a molecular weight of 2424.24 g/mol. Its IUPAC name is 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 159709867
• Molecular Formula: C162H102Br4N4
• Molecular Weight: 2424.24 g/mol
• Exact Mass: 2418.48
• IUPAC Name: 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccc(-c4ccccc4)cc3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccc4ccccc4c3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccccc3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3ccc5ccccc5c3n4-c3cccc4ccccc34)c2)cc1
• InChI: InChI=1S/C44H28BrN.C42H26BrN.2C38H24BrN/c45-35-22-17-31(18-23-35)32-11-8-12-33(27-32)34-21-26-42-41(28-34)43-39-15-6-4-13-37(39)38-14-5-7-16-40(38)44(43)46(42)36-24-19-30(20-25-36)29-9-2-1-3-10-29;43-33-20-16-28(17-21-33)29-10-7-11-30(24-29)32-19-23-40-39(26-32)41-37-14-5-3-12-35(37)36-13-4-6-15-38(36)42(41)44(40)34-22-18-27-8-1-2-9-31(27)25-34;39-31-19-15-25(16-20-31)28-10-5-11-29(23-28)30-18-22-37-35(24-30)34-21-17-27-8-2-4-13-33(27)38(34)40(37)36-14-6-9-26-7-1-3-12-32(26)36;39-29-20-17-25(18-21-29)26-9-8-10-27(23-26)28-19-22-36-35(24-28)37-33-15-6-4-13-31(33)32-14-5-7-16-34(32)38(37)40(36)30-11-2-1-3-12-30/h1-28H;1-26H;2*1-24H
• InChIKey: MYRSBUJHNFHLFI-UHFFFAOYSA-N
• XLogP: 47.57
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2424.24
LogP ≤ 5	47.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 159709867) is 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccc(-c4ccccc4)cc3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccc4ccccc4c3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccccc3)c2)cc1.Brc1ccc(-c2cccc(-c3ccc4c(c3)c3ccc5ccccc5c3n4-c3cccc4ccccc34)c2)cc1.

What is the InChIKey of 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is MYRSBUJHNFHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BrN.C42H26BrN.2C38H24BrN/c45-35-22-17-31(18-23-35)32-11-8-12-33(27-32)34-21-26-42-41(28-34)43-39-15-6-4-13-37(39)38-14-5-7-16-40(38)44(43)46(42)36-24-19-30(20-25-36)29-9-2-1-3-10-29;43-33-20-16-28(17-21-33)29-10-7-11-30(24-29)32-19-23-40-39(26-32)41-37-14-5-3-12-35(37)36-13-4-6-15-38(36)42(41)44(40)34-22-18-27-8-1-2-9-31(27)25-34;39-31-19-15-25(16-20-31)28-10-5-11-29(23-28)30-18-22-37-35(24-30)34-21-17-27-8-2-4-13-33(27)38(34)40(37)36-14-6-9-26-7-1-3-12-32(26)36;39-29-20-17-25(18-21-29)26-9-8-10-27(23-26)28-19-22-36-35(24-28)37-33-15-6-4-13-31(33)32-14-5-7-16-34(32)38(37)40(36)30-11-2-1-3-12-30/h1-28H;1-26H;2*1-24H.

What are the key properties of 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 2424.24 g/mol, XLogP of 47.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(4-bromophenyl)phenyl]-21-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;8-[3-(4-bromophenyl)phenyl]-11-naphthalen-1-ylbenzo[a]carbazole;17-[3-(4-bromophenyl)phenyl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 159709867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).