27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene

C66H44BN5O — CID 166589328

About 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene

27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene (PubChem CID 166589328) has the molecular formula C66H44BN5O and a molecular weight of 933.92 g/mol. Its IUPAC name is 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
• PubChem CID: 166589328
• Molecular Formula: C66H44BN5O
• Molecular Weight: 933.92 g/mol
• Exact Mass: 933.36
• IUPAC Name: 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
• SMILES: [c-]1n(-c2cccc(Oc3cccc(N4B5c6c(-c7ccccc7)cccc6-c6ccccc6-c6ccccc6N5c5cccnc54)c3)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C66H44BN5O/c1-4-21-46(22-5-1)53-34-18-37-59-57-32-11-10-31-56(57)58-33-12-13-38-60(58)72-63-41-20-42-68-66(63)71(67(72)64(53)59)50-28-17-30-52(44-50)73-51-29-16-27-49(43-51)69-45-70(62-40-15-14-39-61(62)69)65-54(47-23-6-2-7-24-47)35-19-36-55(65)48-25-8-3-9-26-48/h1-44H
• InChIKey: ZCHKZWJUVVJVJO-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 37.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.92
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene?

The IUPAC name of 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene (CID 166589328) is 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene.

What is the SMILES notation for 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene?

The canonical SMILES for 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene is [c-]1n(-c2cccc(Oc3cccc(N4B5c6c(-c7ccccc7)cccc6-c6ccccc6-c6ccccc6N5c5cccnc54)c3)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene?

The InChIKey is ZCHKZWJUVVJVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44BN5O/c1-4-21-46(22-5-1)53-34-18-37-59-57-32-11-10-31-56(57)58-33-12-13-38-60(58)72-63-41-20-42-68-66(63)71(67(72)64(53)59)50-28-17-30-52(44-50)73-51-29-16-27-49(43-51)69-45-70(62-40-15-14-39-61(62)69)65-54(47-23-6-2-7-24-47)35-19-36-55(65)48-25-8-3-9-26-48/h1-44H.

What are the key properties of 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene?

27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene has a molecular weight of 933.92 g/mol, XLogP of 15.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene is sourced from PubChem (CID 166589328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).