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

C71H70N4O — CID 171428244

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

2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171428244) has the molecular formula C71H70N4O and a molecular weight of 1003.42 g/mol. Its IUPAC name is 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171428244
• Molecular Formula: C71H70N4O
• Molecular Weight: 1003.42 g/mol
• Exact Mass: 1002.61
• IUPAC Name: 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3cccc(C(C)(C)C)c3)cc(C([2H])([2H])[2H])cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C71H70N4O/c1-46-35-60(49-23-19-24-51(37-49)68(2,3)4)67(61(36-46)50-38-53(70(8,9)10)41-54(39-50)71(11,12)13)74-45-73(65-40-48(29-32-63(65)74)47-21-15-14-16-22-47)55-25-20-26-56(43-55)76-57-30-31-59-58-27-17-18-28-62(58)75(64(59)44-57)66-42-52(33-34-72-66)69(5,6)7/h14-44H,1-13H3/i1D3,14D,15D,16D,21D,22D
• InChIKey: WNVHTZQHUXTIHR-OUSIIGMESA-N
• XLogP: 18.49
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.42
LogP ≤ 5	18.49
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-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171428244) is 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-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-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3cccc(C(C)(C)C)c3)cc(C([2H])([2H])[2H])cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H].

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

The InChIKey is WNVHTZQHUXTIHR-OUSIIGMESA-N. The full InChI is InChI=1S/C71H70N4O/c1-46-35-60(49-23-19-24-51(37-49)68(2,3)4)67(61(36-46)50-38-53(70(8,9)10)41-54(39-50)71(11,12)13)74-45-73(65-40-48(29-32-63(65)74)47-21-15-14-16-22-47)55-25-20-26-56(43-55)76-57-30-31-59-58-27-17-18-28-62(58)75(64(59)44-57)66-42-52(33-34-72-66)69(5,6)7/h14-44H,1-13H3/i1D3,14D,15D,16D,21D,22D.

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

2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1003.42 g/mol, XLogP of 18.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)-4-(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171428244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).