4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline

C82H51N6+ — CID 123286898

About 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline

4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline (PubChem CID 123286898) has the molecular formula C82H51N6+ and a molecular weight of 1120.35 g/mol. Its IUPAC name is 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline.

Molecular Properties

• Compound Name: 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline
• PubChem CID: 123286898
• Molecular Formula: C82H51N6+
• Molecular Weight: 1120.35 g/mol
• Exact Mass: 1119.42
• IUPAC Name: 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline
• SMILES: c1ccc(-n2c(-c3ccc(-c4nc(-c5ccc(-c6[nH]c7ccccc7[n+]6-c6ccccc6)cc5)c5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5n4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C82H50N6/c1-3-19-58(20-4-1)87-76-33-17-15-31-74(76)83-81(87)53-39-35-51(36-40-53)78-73-50-57(55-43-45-68-64-27-9-7-23-60(64)62-25-11-13-29-66(62)71(68)47-55)49-70(56-44-46-69-65-28-10-8-24-61(65)63-26-12-14-30-67(63)72(69)48-56)79(73)86-80(85-78)52-37-41-54(42-38-52)82-84-75-32-16-18-34-77(75)88(82)59-21-5-2-6-22-59/h1-50H/p+1
• InChIKey: FXUYSQXVDAHUAQ-UHFFFAOYSA-O
• XLogP: 20.65
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.35
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline?

The IUPAC name of 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline (CID 123286898) is 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline.

What is the SMILES notation for 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline?

The canonical SMILES for 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline is c1ccc(-n2c(-c3ccc(-c4nc(-c5ccc(-c6[nH]c7ccccc7[n+]6-c6ccccc6)cc5)c5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5n4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline?

The InChIKey is FXUYSQXVDAHUAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C82H50N6/c1-3-19-58(20-4-1)87-76-33-17-15-31-74(76)83-81(87)53-39-35-51(36-40-53)78-73-50-57(55-43-45-68-64-27-9-7-23-60(64)62-25-11-13-29-66(62)71(68)47-55)49-70(56-44-46-69-65-28-10-8-24-61(65)63-26-12-14-30-67(63)72(69)48-56)79(73)86-80(85-78)52-37-41-54(42-38-52)82-84-75-32-16-18-34-77(75)88(82)59-21-5-2-6-22-59/h1-50H/p+1.

What are the key properties of 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline?

4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline has a molecular weight of 1120.35 g/mol, XLogP of 20.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6,8-di(triphenylen-2-yl)quinazoline is sourced from PubChem (CID 123286898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).