5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine

C45H37BN2 — CID 147840490

About 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine

5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 147840490) has the molecular formula C45H37BN2 and a molecular weight of 616.62 g/mol. Its IUPAC name is 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 147840490
• Molecular Formula: C45H37BN2
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.30
• IUPAC Name: 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine
• SMILES: Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2ccc(-c3ccc(-c4ccnc(-c5ccccc5)c4)cc3)cc21
• InChI: InChI=1S/C45H37BN2/c1-30-12-10-13-31(2)44(30)46-39-18-8-9-19-42(39)48(45-32(3)14-11-15-33(45)4)43-25-24-37(28-40(43)46)34-20-22-35(23-21-34)38-26-27-47-41(29-38)36-16-6-5-7-17-36/h5-29H,1-4H3
• InChIKey: MCRAXXCAUBNQEA-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine (CID 147840490) is 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine is Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2ccc(-c3ccc(-c4ccnc(-c5ccccc5)c4)cc3)cc21.

What is the InChIKey of 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is MCRAXXCAUBNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37BN2/c1-30-12-10-13-31(2)44(30)46-39-18-8-9-19-42(39)48(45-32(3)14-11-15-33(45)4)43-25-24-37(28-40(43)46)34-20-22-35(23-21-34)38-26-27-47-41(29-38)36-16-6-5-7-17-36/h5-29H,1-4H3.

What are the key properties of 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine?

5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 616.62 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 147840490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).