2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine

C41H28BN3 — CID 140630593

About 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine

2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine (PubChem CID 140630593) has the molecular formula C41H28BN3 and a molecular weight of 573.51 g/mol. Its IUPAC name is 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
• PubChem CID: 140630593
• Molecular Formula: C41H28BN3
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
• SMILES: c1ccc(-c2ccc3c(c2)B(c2ccc4c5ccccc5n(-c5ccccn5)c4c2)c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C41H28BN3/c1-3-13-29(14-4-1)30-22-25-39-36(27-30)42(35-18-8-10-20-38(35)44(39)32-15-5-2-6-16-32)31-23-24-34-33-17-7-9-19-37(33)45(40(34)28-31)41-21-11-12-26-43-41/h1-28H
• InChIKey: BTFSRRCLFHBRNN-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine?

The IUPAC name of 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine (CID 140630593) is 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine?

The canonical SMILES for 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine is c1ccc(-c2ccc3c(c2)B(c2ccc4c5ccccc5n(-c5ccccn5)c4c2)c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine?

The InChIKey is BTFSRRCLFHBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BN3/c1-3-13-29(14-4-1)30-22-25-39-36(27-30)42(35-18-8-10-20-38(35)44(39)32-15-5-2-6-16-32)31-23-24-34-33-17-7-9-19-37(33)45(40(34)28-31)41-21-11-12-26-43-41/h1-28H.

What are the key properties of 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine?

2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine has a molecular weight of 573.51 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 140630593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).