3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole

C50H47N7O+2 — CID 168799546

About 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole

3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole (PubChem CID 168799546) has the molecular formula C50H47N7O+2 and a molecular weight of 761.97 g/mol. Its IUPAC name is 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole
• PubChem CID: 168799546
• Molecular Formula: C50H47N7O+2
• Molecular Weight: 761.97 g/mol
• Exact Mass: 761.38
• IUPAC Name: 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole
• SMILES: Cc1cc([N+]2=C=[N+](c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)c3ccccc32)cc(C)c1C
• InChI: InChI=1S/C50H47N7O/c1-31-25-35(26-32(2)33(31)3)56-30-55(41-21-12-13-22-42(41)56)34-17-16-18-36(27-34)58-44-29-43-38(37-19-10-11-20-40(37)57(43)45-23-14-15-24-51-45)28-39(44)46-52-47(49(4,5)6)54-48(53-46)50(7,8)9/h10-29H,1-9H3/q+2
• InChIKey: OMVKFJSHDSQVIG-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.97
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole?

The IUPAC name of 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole (CID 168799546) is 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole.

What is the SMILES notation for 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole?

The canonical SMILES for 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole is Cc1cc([N+]2=C=[N+](c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)c3ccccc32)cc(C)c1C.

What is the InChIKey of 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole?

The InChIKey is OMVKFJSHDSQVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N7O/c1-31-25-35(26-32(2)33(31)3)56-30-55(41-21-12-13-22-42(41)56)34-17-16-18-36(27-34)58-44-29-43-38(37-19-10-11-20-40(37)57(43)45-23-14-15-24-51-45)28-39(44)46-52-47(49(4,5)6)54-48(53-46)50(7,8)9/h10-29H,1-9H3/q+2.

What are the key properties of 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole?

3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole has a molecular weight of 761.97 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole is sourced from PubChem (CID 168799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).