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

C44H28BrN — CID 90175622

About 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-(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 90175622) has the molecular formula C44H28BrN and a molecular weight of 650.62 g/mol. Its IUPAC name is 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-(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: 90175622
• Molecular Formula: C44H28BrN
• Molecular Weight: 650.62 g/mol
• Exact Mass: 649.14
• IUPAC Name: 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
• InChI: InChI=1S/C44H28BrN/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/h1-28H
• InChIKey: RVOUQCHACVDHSC-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(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-(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 90175622) is 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-(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-(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.

What is the InChIKey of 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 RVOUQCHACVDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BrN/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/h1-28H.

What are the key properties of 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-(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 650.62 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 90175622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).