2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole

C70H63N7 — CID 164786685

About 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole

2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 164786685) has the molecular formula C70H63N7 and a molecular weight of 1002.32 g/mol. Its IUPAC name is 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 164786685
• Molecular Formula: C70H63N7
• Molecular Weight: 1002.32 g/mol
• Exact Mass: 1001.51
• IUPAC Name: 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(-c4nc(-c5cccc(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)nc(-c5c(C(C)(C)C)cc(C(C)(C)C)cc5C(C)(C)C)n4)cc32)c1
• InChI: InChI=1S/C70H63N7/c1-45-37-38-71-62(39-45)77-58-32-18-17-29-54(58)55-36-35-49(41-61(55)77)66-72-65(73-67(74-66)63-56(69(5,6)7)42-50(68(2,3)4)43-57(63)70(8,9)10)48-27-21-28-51(40-48)75-44-76(60-34-20-19-33-59(60)75)64-52(46-23-13-11-14-24-46)30-22-31-53(64)47-25-15-12-16-26-47/h11-43H,1-10H3
• InChIKey: MKPCJZGLKNETHZ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 65.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.32
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole (CID 164786685) is 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(-c4nc(-c5cccc(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)nc(-c5c(C(C)(C)C)cc(C(C)(C)C)cc5C(C)(C)C)n4)cc32)c1.

What is the InChIKey of 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is MKPCJZGLKNETHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63N7/c1-45-37-38-71-62(39-45)77-58-32-18-17-29-54(58)55-36-35-49(41-61(55)77)66-72-65(73-67(74-66)63-56(69(5,6)7)42-50(68(2,3)4)43-57(63)70(8,9)10)48-27-21-28-51(40-48)75-44-76(60-34-20-19-33-59(60)75)64-52(46-23-13-11-14-24-46)30-22-31-53(64)47-25-15-12-16-26-47/h11-43H,1-10H3.

What are the key properties of 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole?

2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 1002.32 g/mol, XLogP of 16.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]-6-(2,4,6-tritert-butylphenyl)-1,3,5-triazin-2-yl]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 164786685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).