2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole

C38H30BN5O — CID 167354073

About 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole

2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole (PubChem CID 167354073) has the molecular formula C38H30BN5O and a molecular weight of 583.50 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole
• PubChem CID: 167354073
• Molecular Formula: C38H30BN5O
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.25
• IUPAC Name: 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole
• SMILES: Cc1cccc(C)c1N1B(c2cccc(Oc3ccc4c5ccccc5n(-c5ccccc5)c4n3)n2)C=CN1c1ccccc1
• InChI: InChI=1S/C38H30BN5O/c1-27-13-11-14-28(2)37(27)44-39(25-26-42(44)29-15-5-3-6-16-29)34-21-12-22-35(40-34)45-36-24-23-32-31-19-9-10-20-33(31)43(38(32)41-36)30-17-7-4-8-18-30/h3-26H,1-2H3
• InChIKey: MXBDMCBSQDWIKI-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole?

The IUPAC name of 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole (CID 167354073) is 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole.

What is the SMILES notation for 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole?

The canonical SMILES for 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole is Cc1cccc(C)c1N1B(c2cccc(Oc3ccc4c5ccccc5n(-c5ccccc5)c4n3)n2)C=CN1c1ccccc1.

What is the InChIKey of 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole?

The InChIKey is MXBDMCBSQDWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN5O/c1-27-13-11-14-28(2)37(27)44-39(25-26-42(44)29-15-5-3-6-16-29)34-21-12-22-35(40-34)45-36-24-23-32-31-19-9-10-20-33(31)43(38(32)41-36)30-17-7-4-8-18-30/h3-26H,1-2H3.

What are the key properties of 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole?

2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole has a molecular weight of 583.50 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)-1-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-2-yl)oxy-2-pyridinyl]diazaborole is sourced from PubChem (CID 167354073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).