6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine

C43H38BN5O — CID 155616057

About 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine

6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine (PubChem CID 155616057) has the molecular formula C43H38BN5O and a molecular weight of 651.62 g/mol. Its IUPAC name is 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine.

Molecular Properties

• Compound Name: 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine
• PubChem CID: 155616057
• Molecular Formula: C43H38BN5O
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.32
• IUPAC Name: 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine
• SMILES: CC(C)c1cccc(C(C)C)c1B1N(C)c2ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc2-c2nc3ccccc3n21
• InChI: InChI=1S/C43H38BN5O/c1-27(2)31-14-12-15-32(28(3)4)42(31)44-47(5)37-23-21-29(25-35(37)43-46-36-16-7-9-18-39(36)49(43)44)50-30-20-22-34-33-13-6-8-17-38(33)48(40(34)26-30)41-19-10-11-24-45-41/h6-28H,1-5H3
• InChIKey: BDWJFHDLVZBUAO-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	9.93
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 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine?

The IUPAC name of 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine (CID 155616057) is 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine.

What is the SMILES notation for 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine?

The canonical SMILES for 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine is CC(C)c1cccc(C(C)C)c1B1N(C)c2ccc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc2-c2nc3ccccc3n21.

What is the InChIKey of 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine?

The InChIKey is BDWJFHDLVZBUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38BN5O/c1-27(2)31-14-12-15-32(28(3)4)42(31)44-47(5)37-23-21-29(25-35(37)43-46-36-16-7-9-18-39(36)49(43)44)50-30-20-22-34-33-13-6-8-17-38(33)48(40(34)26-30)41-19-10-11-24-45-41/h6-28H,1-5H3.

What are the key properties of 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine?

6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine has a molecular weight of 651.62 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-di(propan-2-yl)phenyl]-5-methyl-2-(9-pyridin-2-ylcarbazol-2-yl)oxybenzimidazolo[1,2-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 155616057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).