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

C58H55N7O+2 — CID 168799785

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

3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 168799785) has the molecular formula C58H55N7O+2 and a molecular weight of 866.13 g/mol. Its IUPAC name is 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 168799785
• Molecular Formula: C58H55N7O+2
• Molecular Weight: 866.13 g/mol
• Exact Mass: 865.45
• IUPAC Name: 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: C[N+]1=C=[N+](c2cc(Oc3cc4c(cc3-c3nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n3)c3ccccc3n4-c3ccccn3)cc(C(C)(C)C)c2)c2ccccc21
• InChI: InChI=1S/C58H55N7O/c1-56(2,3)39-26-22-37(23-27-39)53-60-54(38-24-28-40(29-25-38)57(4,5)6)62-55(61-53)46-34-45-44-17-11-12-18-47(44)65(52-21-15-16-30-59-52)50(45)35-51(46)66-43-32-41(58(7,8)9)31-42(33-43)64-36-63(10)48-19-13-14-20-49(48)64/h11-35H,1-10H3/q+2
• InChIKey: ZOZZFPICYFXUJQ-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 71.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.13
LogP ≤ 5	14.35
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-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole?

The IUPAC name of 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole (CID 168799785) is 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole is C[N+]1=C=[N+](c2cc(Oc3cc4c(cc3-c3nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n3)c3ccccc3n4-c3ccccn3)cc(C(C)(C)C)c2)c2ccccc21.

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

The InChIKey is ZOZZFPICYFXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N7O/c1-56(2,3)39-26-22-37(23-27-39)53-60-54(38-24-28-40(29-25-38)57(4,5)6)62-55(61-53)46-34-45-44-17-11-12-18-47(44)65(52-21-15-16-30-59-52)50(45)35-51(46)66-43-32-41(58(7,8)9)31-42(33-43)64-36-63(10)48-19-13-14-20-49(48)64/h11-35H,1-10H3/q+2.

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

3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 866.13 g/mol, XLogP of 14.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 168799785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).