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

C64H56N4O — CID 171610656

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole (PubChem CID 171610656) has the molecular formula C64H56N4O and a molecular weight of 907.24 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole
• PubChem CID: 171610656
• Molecular Formula: C64H56N4O
• Molecular Weight: 907.24 g/mol
• Exact Mass: 906.51
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(CC)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H56N4O/c1-8-43-37-61(65-41-56(43)46-29-31-47(32-30-46)63(2,3)4)68-57-36-33-48(64(5,6)7)38-55(57)54-35-34-51(40-60(54)68)69-50-24-17-23-49(39-50)66-42-67(59-28-16-15-27-58(59)66)62-52(44-19-11-9-12-20-44)25-18-26-53(62)45-21-13-10-14-22-45/h9-41H,8H2,1-7H3/i9D,10D,11D,12D,13D,14D,19D,20D,21D,22D
• InChIKey: SHAFJGDYLOYEAO-RNGKHXAKSA-N
• XLogP: 16.15
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.24
LogP ≤ 5	16.15
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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole (CID 171610656) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(CC)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole?

The InChIKey is SHAFJGDYLOYEAO-RNGKHXAKSA-N. The full InChI is InChI=1S/C64H56N4O/c1-8-43-37-61(65-41-56(43)46-29-31-47(32-30-46)63(2,3)4)68-57-36-33-48(64(5,6)7)38-55(57)54-35-34-51(40-60(54)68)69-50-24-17-23-49(39-50)66-42-67(59-28-16-15-27-58(59)66)62-52(44-19-11-9-12-20-44)25-18-26-53(62)45-21-13-10-14-22-45/h9-41H,8H2,1-7H3/i9D,10D,11D,12D,13D,14D,19D,20D,21D,22D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole has a molecular weight of 907.24 g/mol, XLogP of 16.15, 9 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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]carbazole is sourced from PubChem (CID 171610656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).