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

C83H74N4O — CID 171426512

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

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171426512) has the molecular formula C83H74N4O and a molecular weight of 1184.78 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171426512
• Molecular Formula: C83H74N4O
• Molecular Weight: 1184.78 g/mol
• Exact Mass: 1183.84
• IUPAC Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(-c7ccccc7)c(C([2H])([2H])[2H])cn6)c5c4)cc(-c4ccccc4)c3)c3cc(-c4ccccc4)ccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C83H74N4O/c1-54-52-84-78(51-69(54)57-26-17-12-18-27-57)87-74-31-20-19-28-67(74)68-36-35-63(50-76(68)87)88-64-45-61(56-24-15-11-16-25-56)44-62(49-64)85-53-86(75-39-34-58(48-77(75)85)55-22-13-10-14-23-55)79-65(59-32-37-70-72(46-59)82(6,7)42-40-80(70,2)3)29-21-30-66(79)60-33-38-71-73(47-60)83(8,9)43-41-81(71,4)5/h10-39,44-52H,40-43H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,32D,33D,37D,38D,40D2,41D2,42D2,43D2,46D,47D
• InChIKey: VCEMAWOFHRJCGT-IBHNFNGASA-N
• XLogP: 21.33
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.78
LogP ≤ 5	21.33
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[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171426512) is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(-c7ccccc7)c(C([2H])([2H])[2H])cn6)c5c4)cc(-c4ccccc4)c3)c3cc(-c4ccccc4)ccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole?

The InChIKey is VCEMAWOFHRJCGT-IBHNFNGASA-N. The full InChI is InChI=1S/C83H74N4O/c1-54-52-84-78(51-69(54)57-26-17-12-18-27-57)87-74-31-20-19-28-67(74)68-36-35-63(50-76(68)87)88-64-45-61(56-24-15-11-16-25-56)44-62(49-64)85-53-86(75-39-34-58(48-77(75)85)55-22-13-10-14-23-55)79-65(59-32-37-70-72(46-59)82(6,7)42-40-80(70,2)3)29-21-30-66(79)60-33-38-71-73(47-60)83(8,9)43-41-81(71,4)5/h10-39,44-52H,40-43H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,32D,33D,37D,38D,40D2,41D2,42D2,43D2,46D,47D.

What are the key properties of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole?

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1184.78 g/mol, XLogP of 21.33, 19 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[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-5-phenylphenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171426512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).