2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole

C77H69N7O+2 — CID 168799736

About 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole

2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole (PubChem CID 168799736) has the molecular formula C77H69N7O+2 and a molecular weight of 1108.45 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole
• PubChem CID: 168799736
• Molecular Formula: C77H69N7O+2
• Molecular Weight: 1108.45 g/mol
• Exact Mass: 1107.56
• IUPAC Name: 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole
• SMILES: Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccn5)c4cc3Oc3cccc([N+]4=C=[N+](c5c(-c6ccc(C(C)(C)C)cc6)cccc5-c5ccc(C(C)(C)C)cc5)c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C77H69N7O/c1-49-25-29-53(30-26-49)72-79-73(54-31-27-50(2)28-32-54)81-74(80-72)64-46-63-62-44-57(77(9,10)11)41-42-65(62)84(70-24-14-15-43-78-70)68(63)47-69(64)85-59-19-16-18-58(45-59)82-48-83(67-23-13-12-22-66(67)82)71-60(51-33-37-55(38-34-51)75(3,4)5)20-17-21-61(71)52-35-39-56(40-36-52)76(6,7)8/h12-47H,1-11H3/q+2
• InChIKey: HYFQDPBSOHIAMH-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.45
LogP ≤ 5	19.86
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 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole (CID 168799736) is 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccn5)c4cc3Oc3cccc([N+]4=C=[N+](c5c(-c6ccc(C(C)(C)C)cc6)cccc5-c5ccc(C(C)(C)C)cc5)c5ccccc54)c3)n2)cc1.

What is the InChIKey of 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole?

The InChIKey is HYFQDPBSOHIAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H69N7O/c1-49-25-29-53(30-26-49)72-79-73(54-31-27-50(2)28-32-54)81-74(80-72)64-46-63-62-44-57(77(9,10)11)41-42-65(62)84(70-24-14-15-43-78-70)68(63)47-69(64)85-59-19-16-18-58(45-59)82-48-83(67-23-13-12-22-66(67)82)71-60(51-33-37-55(38-34-51)75(3,4)5)20-17-21-61(71)52-35-39-56(40-36-52)76(6,7)8/h12-47H,1-11H3/q+2.

What are the key properties of 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole?

2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole has a molecular weight of 1108.45 g/mol, XLogP of 19.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6-tert-butyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 168799736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).