2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine

C75H54BN5O — CID 155616604

About 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine

2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine (PubChem CID 155616604) has the molecular formula C75H54BN5O and a molecular weight of 1052.10 g/mol. Its IUPAC name is 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine.

Molecular Properties

• Compound Name: 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine
• PubChem CID: 155616604
• Molecular Formula: C75H54BN5O
• Molecular Weight: 1052.10 g/mol
• Exact Mass: 1051.44
• IUPAC Name: 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine
• SMILES: CN1B(c2ccccc2)C2=CN(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CN2c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)ccc21
• InChI: InChI=1S/C75H54BN5O/c1-78-70-40-38-64(82-63-37-39-68-67-32-17-18-35-69(67)81(71(68)48-63)74-36-19-20-41-77-74)49-72(70)80-51-79(50-73(80)76(78)62-30-15-6-16-31-62)75-65(60-44-56(52-22-7-2-8-23-52)42-57(45-60)53-24-9-3-10-25-53)33-21-34-66(75)61-46-58(54-26-11-4-12-27-54)43-59(47-61)55-28-13-5-14-29-55/h2-50H,51H2,1H3
• InChIKey: RZYWGKRUCRCAJT-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 36.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.10
LogP ≤ 5	17.99
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-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine?

The IUPAC name of 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine (CID 155616604) is 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine.

What is the SMILES notation for 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine?

The canonical SMILES for 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine is CN1B(c2ccccc2)C2=CN(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CN2c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)ccc21.

What is the InChIKey of 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine?

The InChIKey is RZYWGKRUCRCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H54BN5O/c1-78-70-40-38-64(82-63-37-39-68-67-32-17-18-35-69(67)81(71(68)48-63)74-36-19-20-41-77-74)49-72(70)80-51-79(50-73(80)76(78)62-30-15-6-16-31-62)75-65(60-44-56(52-22-7-2-8-23-52)42-57(45-60)53-24-9-3-10-25-53)33-21-34-66(75)61-46-58(54-26-11-4-12-27-54)43-59(47-61)55-28-13-5-14-29-55/h2-50H,51H2,1H3.

What are the key properties of 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine?

2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine has a molecular weight of 1052.10 g/mol, XLogP of 17.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-(9-pyridin-2-ylcarbazol-2-yl)oxy-1H-imidazo[5,1-c][1,4,2]benzodiazaborinine is sourced from PubChem (CID 155616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).