5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

C100H66N4 — CID 58953757

About 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole

5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (PubChem CID 58953757) has the molecular formula C100H66N4 and a molecular weight of 1323.66 g/mol. Its IUPAC name is 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

Molecular Properties

• Compound Name: 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• PubChem CID: 58953757
• Molecular Formula: C100H66N4
• Molecular Weight: 1323.66 g/mol
• Exact Mass: 1322.53
• IUPAC Name: 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)cc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)cc34)c2)cc1
• InChI: InChI=1S/C100H66N4/c1-9-25-67(26-10-1)81-57-82(68-27-11-2-12-28-68)60-85(59-81)97-89-53-49-78(72-43-47-74(48-44-72)80-52-56-96-94(66-80)102-100(76-35-19-6-20-36-76)104(96)88-39-23-8-24-40-88)64-92(89)98(86-61-83(69-29-13-3-14-30-69)58-84(62-86)70-31-15-4-16-32-70)90-54-50-77(63-91(90)97)71-41-45-73(46-42-71)79-51-55-95-93(65-79)101-99(75-33-17-5-18-34-75)103(95)87-37-21-7-22-38-87/h1-66H
• InChIKey: IUHMQRWQWINBSC-UHFFFAOYSA-N
• XLogP: 26.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.66
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The IUPAC name of 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole (CID 58953757) is 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole.

What is the SMILES notation for 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The canonical SMILES for 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3c4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)cc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc(-c5ccc(-c6ccc7c(c6)nc(-c6ccccc6)n7-c6ccccc6)cc5)cc34)c2)cc1.

What is the InChIKey of 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

The InChIKey is IUHMQRWQWINBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H66N4/c1-9-25-67(26-10-1)81-57-82(68-27-11-2-12-28-68)60-85(59-81)97-89-53-49-78(72-43-47-74(48-44-72)80-52-56-96-94(66-80)102-100(76-35-19-6-20-36-76)104(96)88-39-23-8-24-40-88)64-92(89)98(86-61-83(69-29-13-3-14-30-69)58-84(62-86)70-31-15-4-16-32-70)90-54-50-77(63-91(90)97)71-41-45-73(46-42-71)79-51-55-95-93(65-79)101-99(75-33-17-5-18-34-75)103(95)87-37-21-7-22-38-87/h1-66H.

What are the key properties of 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole?

5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole has a molecular weight of 1323.66 g/mol, XLogP of 26.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole is sourced from PubChem (CID 58953757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).