5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium

C44H40BIrN2O2- — CID 146957225

About 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium

5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium (PubChem CID 146957225) has the molecular formula C44H40BIrN2O2- and a molecular weight of 831.85 g/mol. Its IUPAC name is 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 146957225
• Molecular Formula: C44H40BIrN2O2-
• Molecular Weight: 831.85 g/mol
• Exact Mass: 832.28
• IUPAC Name: 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)C=C(C)O.Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2c1cccc2-c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C39H32BN2.C5H8O2.Ir/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-22-36(33)42(38-28(3)15-11-16-29(38)4)39-32(19-12-21-34(39)40)31-23-24-35(41-25-31)30-17-6-5-7-18-30;1-4(6)3-5(2)7;/h5-17,19-25H,1-4H3;3,6H,1-2H3;/q-1
• InChIKey: TWPSBGBPKNWFQW-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.85
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium (CID 146957225) is 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2c1cccc2-c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium?

The InChIKey is TWPSBGBPKNWFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN2.C5H8O2.Ir/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-22-36(33)42(38-28(3)15-11-16-29(38)4)39-32(19-12-21-34(39)40)31-23-24-35(41-25-31)30-17-6-5-7-18-30;1-4(6)3-5(2)7;/h5-17,19-25H,1-4H3;3,6H,1-2H3;/q-1;;.

What are the key properties of 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium?

5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 831.85 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 146957225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).