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

C77H66N4O — CID 171427913

About 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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 171427913) has the molecular formula C77H66N4O and a molecular weight of 1082.52 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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: 171427913
• Molecular Formula: C77H66N4O
• Molecular Weight: 1082.52 g/mol
• Exact Mass: 1081.64
• IUPAC Name: 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c(-c3cccc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C77H66N4O/c1-50-22-18-23-51(2)74(50)57-36-39-70-72(45-57)79(49-80(70)75-66(55-28-19-30-59(41-55)76(4,5)6)43-58(53-24-12-10-13-25-53)44-67(75)56-29-20-31-60(42-56)77(7,8)9)61-32-21-33-62(46-61)82-63-37-38-65-64-34-16-17-35-69(64)81(71(65)47-63)73-40-52(3)68(48-78-73)54-26-14-11-15-27-54/h10-48H,1-9H3/i1D3,2D3,3D3,10D,11D,12D,13D,14D,15D,24D,25D,26D,27D
• InChIKey: STVHWPKXYKPSCL-ZAUGJWIDSA-N
• XLogP: 19.85
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.52
LogP ≤ 5	19.85
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)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171427913) is 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])ccc43)c(-c3cccc(C(C)(C)C)c3)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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 STVHWPKXYKPSCL-ZAUGJWIDSA-N. The full InChI is InChI=1S/C77H66N4O/c1-50-22-18-23-51(2)74(50)57-36-39-70-72(45-57)79(49-80(70)75-66(55-28-19-30-59(41-55)76(4,5)6)43-58(53-24-12-10-13-25-53)44-67(75)56-29-20-31-60(42-56)77(7,8)9)61-32-21-33-62(46-61)82-63-37-38-65-64-34-16-17-35-69(64)81(71(65)47-63)73-40-52(3)68(48-78-73)54-26-14-11-15-27-54/h10-48H,1-9H3/i1D3,2D3,3D3,10D,11D,12D,13D,14D,15D,24D,25D,26D,27D.

What are the key properties of 2-[3-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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-[3-[2,6-bis(3-tert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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 1082.52 g/mol, XLogP of 19.85, 13 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)-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)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 171427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).