10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine

C62H46BN5 — CID 153468675

About 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine

10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 153468675) has the molecular formula C62H46BN5 and a molecular weight of 871.90 g/mol. Its IUPAC name is 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 153468675
• Molecular Formula: C62H46BN5
• Molecular Weight: 871.90 g/mol
• Exact Mass: 871.38
• IUPAC Name: 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
• SMILES: Cc1cc(N2c3ccccc3N(c3ccccc3)c3ccccc32)cc(C)c1B1c2ccccc2N(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)c2ccccc21
• InChI: InChI=1S/C62H46BN5/c1-43-41-49(68-60-35-19-17-33-58(60)66(46-23-7-4-8-24-46)59-34-18-20-36-61(59)68)42-44(2)62(43)63-50-25-9-11-27-52(50)64(53-28-12-10-26-51(53)63)47-37-39-48(40-38-47)67-56-31-15-13-29-54(56)65(45-21-5-3-6-22-45)55-30-14-16-32-57(55)67/h3-42H,1-2H3
• InChIKey: DERSFBHQHIVEQW-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.90
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine (CID 153468675) is 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine is Cc1cc(N2c3ccccc3N(c3ccccc3)c3ccccc32)cc(C)c1B1c2ccccc2N(c2ccc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc2)c2ccccc21.

What is the InChIKey of 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is DERSFBHQHIVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46BN5/c1-43-41-49(68-60-35-19-17-33-58(60)66(46-23-7-4-8-24-46)59-34-18-20-36-61(59)68)42-44(2)62(43)63-50-25-9-11-27-52(50)64(53-28-12-10-26-51(53)63)47-37-39-48(40-38-47)67-56-31-15-13-29-54(56)65(45-21-5-3-6-22-45)55-30-14-16-32-57(55)67/h3-42H,1-2H3.

What are the key properties of 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine?

10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 871.90 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 153468675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).