10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline

C44H29BN4 — CID 164709099

About 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline

10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline (PubChem CID 164709099) has the molecular formula C44H29BN4 and a molecular weight of 624.56 g/mol. Its IUPAC name is 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline.

Molecular Properties

• Compound Name: 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline
• PubChem CID: 164709099
• Molecular Formula: C44H29BN4
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.25
• IUPAC Name: 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline
• SMILES: c1ccc(-c2ccc(N3c4ccccc4N(c4cccnc4)c4ccccc43)cc2B2c3ccccc3-c3nc4ccccc4cc32)cc1
• InChI: InChI=1S/C44H29BN4/c1-2-13-30(14-3-1)34-25-24-32(28-37(34)45-36-18-6-5-17-35(36)44-38(45)27-31-15-4-7-19-39(31)47-44)48-40-20-8-10-22-42(40)49(33-16-12-26-46-29-33)43-23-11-9-21-41(43)48/h1-29H
• InChIKey: XOZACGIAIOEAIB-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline?

The IUPAC name of 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline (CID 164709099) is 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline.

What is the SMILES notation for 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline?

The canonical SMILES for 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline is c1ccc(-c2ccc(N3c4ccccc4N(c4cccnc4)c4ccccc43)cc2B2c3ccccc3-c3nc4ccccc4cc32)cc1.

What is the InChIKey of 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline?

The InChIKey is XOZACGIAIOEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BN4/c1-2-13-30(14-3-1)34-25-24-32(28-37(34)45-36-18-6-5-17-35(36)44-38(45)27-31-15-4-7-19-39(31)47-44)48-40-20-8-10-22-42(40)49(33-16-12-26-46-29-33)43-23-11-9-21-41(43)48/h1-29H.

What are the key properties of 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline?

10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline has a molecular weight of 624.56 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-phenyl-5-(10-pyridin-3-ylphenazin-5-yl)phenyl]-[1]benzoborolo[3,2-b]quinoline is sourced from PubChem (CID 164709099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).