2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole

C69H62N4O — CID 171426728

About 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171426728) has the molecular formula C69H62N4O and a molecular weight of 996.48 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171426728
• Molecular Formula: C69H62N4O
• Molecular Weight: 996.48 g/mol
• Exact Mass: 995.70
• IUPAC Name: 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(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])CC4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7ccccc7)cn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])CC2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C69H62N4O/c1-44-35-64(70-40-55(44)45-19-11-10-12-20-45)73-60-26-14-13-23-53(60)54-32-31-50(39-63(54)73)74-49-22-17-21-48(38-49)71-43-72(62-28-16-15-27-61(62)71)65-51(46-29-33-56-58(36-46)68(6,7)41-66(56,2)3)24-18-25-52(65)47-30-34-57-59(37-47)69(8,9)42-67(57,4)5/h10-40H,41-42H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,29D,30D,33D,34D,36D,37D
• InChIKey: BWHVQVNXLQZTCR-WQPGITHOSA-N
• XLogP: 17.22
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.48
LogP ≤ 5	17.22
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[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171426728) is 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(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])CC4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7ccccc7)cn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])CC2(C([2H])([2H])[2H])C([2H])([2H])[2H].

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

The InChIKey is BWHVQVNXLQZTCR-WQPGITHOSA-N. The full InChI is InChI=1S/C69H62N4O/c1-44-35-64(70-40-55(44)45-19-11-10-12-20-45)73-60-26-14-13-23-53(60)54-32-31-50(39-63(54)73)74-49-22-17-21-48(38-49)71-43-72(62-28-16-15-27-61(62)71)65-51(46-29-33-56-58(36-46)68(6,7)41-66(56,2)3)24-18-25-52(65)47-30-34-57-59(37-47)69(8,9)42-67(57,4)5/h10-40H,41-42H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,29D,30D,33D,34D,36D,37D.

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

2-[3-[3-[2,6-bis[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 996.48 g/mol, XLogP of 17.22, 17 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[4,6,7-trideuterio-1,1,3,3-tetrakis(trideuteriomethyl)-2H-inden-5-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171426728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).