10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine

C59H39BN4 — CID 165160568

About 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine

10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine (PubChem CID 165160568) has the molecular formula C59H39BN4 and a molecular weight of 814.80 g/mol. Its IUPAC name is 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine
• PubChem CID: 165160568
• Molecular Formula: C59H39BN4
• Molecular Weight: 814.80 g/mol
• Exact Mass: 814.33
• IUPAC Name: 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine
• SMILES: c1ccc(-c2ccccc2N2c3ccccc3B(c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3)c3ccccc32)cc1
• InChI: InChI=1S/C59H39BN4/c1-2-20-40(21-3-1)43-23-5-13-31-51(43)62-56-36-18-11-29-49(56)60(50-30-12-19-37-57(50)62)48-28-10-4-22-42(48)41-38-58(63-52-32-14-6-24-44(52)45-25-7-15-33-53(45)63)61-59(39-41)64-54-34-16-8-26-46(54)47-27-9-17-35-55(47)64/h1-39H
• InChIKey: ARXNKPPWKYWBQE-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.80
LogP ≤ 5	12.91
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-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine?

The IUPAC name of 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine (CID 165160568) is 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine is c1ccc(-c2ccccc2N2c3ccccc3B(c3ccccc3-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3)c3ccccc32)cc1.

What is the InChIKey of 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine?

The InChIKey is ARXNKPPWKYWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39BN4/c1-2-20-40(21-3-1)43-23-5-13-31-51(43)62-56-36-18-11-29-49(56)60(50-30-12-19-37-57(50)62)48-28-10-4-22-42(48)41-38-58(63-52-32-14-6-24-44(52)45-25-7-15-33-53(45)63)61-59(39-41)64-54-34-16-8-26-46(54)47-27-9-17-35-55(47)64/h1-39H.

What are the key properties of 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine?

10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine has a molecular weight of 814.80 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]-5-(2-phenylphenyl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 165160568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).