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

C75H62N4O — CID 171428012

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171428012) has the molecular formula C75H62N4O and a molecular weight of 1053.46 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171428012
• Molecular Formula: C75H62N4O
• Molecular Weight: 1053.46 g/mol
• Exact Mass: 1052.61
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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(-c2cc(-c3cccc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
• InChI: InChI=1S/C75H62N4O/c1-50-41-72(76-48-67(50)54-25-15-10-16-26-54)79-68-32-18-17-31-63(68)64-39-38-62(47-70(64)79)80-61-30-20-29-60(46-61)77-49-78(69-40-35-55(45-71(69)77)52-33-36-58(37-34-52)74(2,3)4)73-65(53-23-13-9-14-24-53)43-57(51-21-11-8-12-22-51)44-66(73)56-27-19-28-59(42-56)75(5,6)7/h8-48H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D
• InChIKey: QAVSPPVKAITMJX-FGBSZSGGSA-N
• XLogP: 19.23
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.46
LogP ≤ 5	19.23
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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171428012) is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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(-c2cc(-c3cccc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 QAVSPPVKAITMJX-FGBSZSGGSA-N. The full InChI is InChI=1S/C75H62N4O/c1-50-41-72(76-48-67(50)54-25-15-10-16-26-54)79-68-32-18-17-31-63(68)64-39-38-62(47-70(64)79)80-61-30-20-29-60(46-61)77-49-78(69-40-35-55(45-71(69)77)52-33-36-58(37-34-52)74(2,3)4)73-65(53-23-13-9-14-24-53)43-57(51-21-11-8-12-22-51)44-66(73)56-27-19-28-59(42-56)75(5,6)7/h8-48H,1-7H3/i1D3,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D.

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 1053.46 g/mol, XLogP of 19.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 171428012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).