2-[3-[3-[2,6-bis(3-tert-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

C69H58N4O — CID 171426835

About 2-[3-[3-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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 171426835) has the molecular formula C69H58N4O and a molecular weight of 972.33 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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: 171426835
• Molecular Formula: C69H58N4O
• Molecular Weight: 972.33 g/mol
• Exact Mass: 971.54
• IUPAC Name: 2-[3-[3-[2,6-bis(3-tert-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)cccc2-c2cccc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C69H58N4O/c1-46-38-66(70-44-61(46)48-22-12-9-13-23-48)73-62-33-15-14-30-59(62)60-36-35-56(43-64(60)73)74-55-29-18-28-54(42-55)71-45-72(63-37-34-49(41-65(63)71)47-20-10-8-11-21-47)67-57(50-24-16-26-52(39-50)68(2,3)4)31-19-32-58(67)51-25-17-27-53(40-51)69(5,6)7/h8-44H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,20D,21D,22D,23D
• InChIKey: XDVWXZMNYBXANO-HRWPMFAUSA-N
• XLogP: 17.56
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.33
LogP ≤ 5	17.56
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-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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 171426835) is 2-[3-[3-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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)cccc2-c2cccc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(3-tert-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 XDVWXZMNYBXANO-HRWPMFAUSA-N. The full InChI is InChI=1S/C69H58N4O/c1-46-38-66(70-44-61(46)48-22-12-9-13-23-48)73-62-33-15-14-30-59(62)60-36-35-56(43-64(60)73)74-55-29-18-28-54(42-55)71-45-72(63-37-34-49(41-65(63)71)47-20-10-8-11-21-47)67-57(50-24-16-26-52(39-50)68(2,3)4)31-19-32-58(67)51-25-17-27-53(40-51)69(5,6)7/h8-44H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,20D,21D,22D,23D.

What are the key properties of 2-[3-[3-[2,6-bis(3-tert-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-[2,6-bis(3-tert-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 972.33 g/mol, XLogP of 17.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(3-tert-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 171426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).