2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole

C64H54N4O — CID 171428386

About 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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 171428386) has the molecular formula C64H54N4O and a molecular weight of 930.38 g/mol. Its IUPAC name is 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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: 171428386
• Molecular Formula: C64H54N4O
• Molecular Weight: 930.38 g/mol
• Exact Mass: 929.65
• IUPAC Name: 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cc(C([2H])([2H])[2H])cc7-c7c([2H])c([2H])c8c(c7[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C8(C([2H])([2H])[2H])C([2H])([2H])[2H])c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C64H54N4O/c1-42-34-52(44-18-9-7-10-19-44)62(53(35-42)46-28-31-55-56(37-46)64(5,6)33-32-63(55,3)4)67-41-66(58-26-15-16-27-59(58)67)47-22-17-23-48(38-47)69-49-29-30-51-50-24-13-14-25-57(50)68(60(51)39-49)61-36-43(2)54(40-65-61)45-20-11-8-12-21-45/h7-31,34-40H,32-33H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,28D,31D,32D2,33D2,37D
• InChIKey: LHXXKUPVLQNVCG-ZVNOYRGWSA-N
• XLogP: 15.96
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.38
LogP ≤ 5	15.96
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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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 171428386) is 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cc(C([2H])([2H])[2H])cc7-c7c([2H])c([2H])c8c(c7[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C8(C([2H])([2H])[2H])C([2H])([2H])[2H])c7ccccc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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 LHXXKUPVLQNVCG-ZVNOYRGWSA-N. The full InChI is InChI=1S/C64H54N4O/c1-42-34-52(44-18-9-7-10-19-44)62(53(35-42)46-28-31-55-56(37-46)64(5,6)33-32-63(55,3)4)67-41-66(58-26-15-16-27-59(58)67)47-22-17-23-48(38-47)69-49-29-30-51-50-24-13-14-25-57(50)68(60(51)39-49)61-36-43(2)54(40-65-61)45-20-11-8-12-21-45/h7-31,34-40H,32-33H2,1-6H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D,8D,9D,10D,11D,12D,18D,19D,20D,21D,28D,31D,32D2,33D2,37D.

What are the key properties of 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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 930.38 g/mol, XLogP of 15.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(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 171428386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).