10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine

C54H39B2N2OP — CID 158414662

About 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine

10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 158414662) has the molecular formula C54H39B2N2OP and a molecular weight of 784.52 g/mol. Its IUPAC name is 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 158414662
• Molecular Formula: C54H39B2N2OP
• Molecular Weight: 784.52 g/mol
• Exact Mass: 784.30
• IUPAC Name: 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
• SMILES: O=P(c1ccccc1)(c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1)c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1
• InChI: InChI=1S/C54H39B2N2OP/c59-60(44-22-8-3-9-23-44,45-36-32-42(33-37-45)57-51-28-14-10-24-47(51)55(40-18-4-1-5-19-40)48-25-11-15-29-52(48)57)46-38-34-43(35-39-46)58-53-30-16-12-26-49(53)56(41-20-6-2-7-21-41)50-27-13-17-31-54(50)58/h1-39H
• InChIKey: RCLBCIRBHYHWAN-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.52
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine (CID 158414662) is 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine is O=P(c1ccccc1)(c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1)c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1.

What is the InChIKey of 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is RCLBCIRBHYHWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39B2N2OP/c59-60(44-22-8-3-9-23-44,45-36-32-42(33-37-45)57-51-28-14-10-24-47(51)55(40-18-4-1-5-19-40)48-25-11-15-29-52(48)57)46-38-34-43(35-39-46)58-53-30-16-12-26-49(53)56(41-20-6-2-7-21-41)50-27-13-17-31-54(50)58/h1-39H.

What are the key properties of 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine?

10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 784.52 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 158414662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).