5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine

C47H44BN7 — CID 158252025

About 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine

5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine (PubChem CID 158252025) has the molecular formula C47H44BN7 and a molecular weight of 717.73 g/mol. Its IUPAC name is 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine.

Molecular Properties

• Compound Name: 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
• PubChem CID: 158252025
• Molecular Formula: C47H44BN7
• Molecular Weight: 717.73 g/mol
• Exact Mass: 717.38
• IUPAC Name: 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ncc(Cc2ccc3c(c2)-c2nccn2B(c2c(-c4ccccc4)cccc2-c2ccccc2)N3C)[nH]1
• InChI: InChI=1S/C47H44BN7/c1-31(2)37-18-12-19-38(32(3)4)44(37)54-26-24-50-47(54)45-51-30-36(52-45)28-33-22-23-42-41(29-33)46-49-25-27-55(46)48(53(42)5)43-39(34-14-8-6-9-15-34)20-13-21-40(43)35-16-10-7-11-17-35/h6-27,29-32H,28H2,1-5H3,(H,51,52)
• InChIKey: FQAYAKLRHMRVCN-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 67.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.73
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
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 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?

The IUPAC name of 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine (CID 158252025) is 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine.

What is the SMILES notation for 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?

The canonical SMILES for 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ncc(Cc2ccc3c(c2)-c2nccn2B(c2c(-c4ccccc4)cccc2-c2ccccc2)N3C)[nH]1.

What is the InChIKey of 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?

The InChIKey is FQAYAKLRHMRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BN7/c1-31(2)37-18-12-19-38(32(3)4)44(37)54-26-24-50-47(54)45-51-30-36(52-45)28-33-22-23-42-41(29-33)46-49-25-27-55(46)48(53(42)5)43-39(34-14-8-6-9-15-34)20-13-21-40(43)35-16-10-7-11-17-35/h6-27,29-32H,28H2,1-5H3,(H,51,52).

What are the key properties of 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?

5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine has a molecular weight of 717.73 g/mol, XLogP of 9.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 158252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).