6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

C68H50N6+2 — CID 90380674

About 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (PubChem CID 90380674) has the molecular formula C68H50N6+2 and a molecular weight of 951.19 g/mol. Its IUPAC name is 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.

Molecular Properties

• Compound Name: 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
• PubChem CID: 90380674
• Molecular Formula: C68H50N6+2
• Molecular Weight: 951.19 g/mol
• Exact Mass: 950.41
• IUPAC Name: 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
• SMILES: C[n+]1c(-c2cc(-c3n(-c4ccccc4)c4ccccc4[n+]3C)c3ccc4c(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c54)n(-c2ccccc2)c2ccccc21
• InChI: InChI=1S/C68H50N6/c1-69-59-37-21-23-39-61(59)73(51-33-17-7-18-34-51)67(69)57-45-58(68-70(2)60-38-22-24-40-62(60)74(68)52-35-19-8-20-36-52)54-42-44-56-64(72(49-29-13-5-14-30-49)50-31-15-6-16-32-50)46-63(55-43-41-53(57)65(54)66(55)56)71(47-25-9-3-10-26-47)48-27-11-4-12-28-48/h3-46H,1-2H3/q+2
• InChIKey: SGBODBDKMDNUQW-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 24.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.19
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
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 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?

The IUPAC name of 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (CID 90380674) is 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.

What is the SMILES notation for 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?

The canonical SMILES for 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is C[n+]1c(-c2cc(-c3n(-c4ccccc4)c4ccccc4[n+]3C)c3ccc4c(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c54)n(-c2ccccc2)c2ccccc21.

What is the InChIKey of 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?

The InChIKey is SGBODBDKMDNUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N6/c1-69-59-37-21-23-39-61(59)73(51-33-17-7-18-34-51)67(69)57-45-58(68-70(2)60-38-22-24-40-62(60)74(68)52-35-19-8-20-36-52)54-42-44-56-64(72(49-29-13-5-14-30-49)50-31-15-6-16-32-50)46-63(55-43-41-53(57)65(54)66(55)56)71(47-25-9-3-10-26-47)48-27-11-4-12-28-48/h3-46H,1-2H3/q+2.

What are the key properties of 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?

6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine has a molecular weight of 951.19 g/mol, XLogP of 16.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is sourced from PubChem (CID 90380674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).