2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole

C77H74N4O — CID 171428542

About 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole

2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171428542) has the molecular formula C77H74N4O and a molecular weight of 1084.55 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171428542
• Molecular Formula: C77H74N4O
• Molecular Weight: 1084.55 g/mol
• Exact Mass: 1083.67
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cn6)c5c4)c2)[c-][n+]3-c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C77H74N4O/c1-50-38-72(78-48-67(50)52-26-18-15-19-27-52)81-68-33-21-20-32-63(68)64-36-35-62(47-70(64)81)82-61-31-23-30-60(46-61)79-49-80(69-37-34-53(42-71(69)79)51-24-16-14-17-25-51)73-65(54-28-22-29-56(39-54)74(2,3)4)44-59(77(11,12)13)45-66(73)55-40-57(75(5,6)7)43-58(41-55)76(8,9)10/h14-48H,1-13H3/i1D3,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D
• InChIKey: IIJLYZXYONRBEB-LFFQVLRLSA-N
• XLogP: 20.16
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.55
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171428542) is 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cn6)c5c4)c2)[c-][n+]3-c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The InChIKey is IIJLYZXYONRBEB-LFFQVLRLSA-N. The full InChI is InChI=1S/C77H74N4O/c1-50-38-72(78-48-67(50)52-26-18-15-19-27-52)81-68-33-21-20-32-63(68)64-36-35-62(47-70(64)81)82-61-31-23-30-60(46-61)79-49-80(69-37-34-53(42-71(69)79)51-24-16-14-17-25-51)73-65(54-28-22-29-56(39-54)74(2,3)4)44-59(77(11,12)13)45-66(73)55-40-57(75(5,6)7)43-58(41-55)76(8,9)10/h14-48H,1-13H3/i1D3,14D,15D,16D,17D,18D,19D,24D,25D,26D,27D.

What are the key properties of 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1084.55 g/mol, XLogP of 20.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171428542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).