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

C66H60N4O — CID 171428630

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171428630) has the molecular formula C66H60N4O and a molecular weight of 935.29 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171428630
• Molecular Formula: C66H60N4O
• Molecular Weight: 935.29 g/mol
• Exact Mass: 934.54
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H60N4O/c1-64(2,3)48-30-27-44(28-31-48)47-29-34-59-61(37-47)68(43-69(59)63-56(45-19-12-10-13-20-45)38-50(66(7,8)9)39-57(63)46-21-14-11-15-22-46)51-23-18-24-52(41-51)71-53-32-33-55-54-25-16-17-26-58(54)70(60(55)42-53)62-40-49(35-36-67-62)65(4,5)6/h10-42H,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D
• InChIKey: KQIIFSOIOCRBIV-MMOIAFDESA-N
• XLogP: 16.89
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.29
LogP ≤ 5	16.89
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-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171428630) is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)c([2H])c1[2H].

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

The InChIKey is KQIIFSOIOCRBIV-MMOIAFDESA-N. The full InChI is InChI=1S/C66H60N4O/c1-64(2,3)48-30-27-44(28-31-48)47-29-34-59-61(37-47)68(43-69(59)63-56(45-19-12-10-13-20-45)38-50(66(7,8)9)39-57(63)46-21-14-11-15-22-46)51-23-18-24-52(41-51)71-53-32-33-55-54-25-16-17-26-58(54)70(60(55)42-53)62-40-49(35-36-67-62)65(4,5)6/h10-42H,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D.

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 935.29 g/mol, XLogP of 16.89, 8 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-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).