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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole

C61H50N4O — CID 171610065

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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 171610065) has the molecular formula C61H50N4O and a molecular weight of 865.16 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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 171610065
• Molecular Formula: C61H50N4O
• Molecular Weight: 865.16 g/mol
• Exact Mass: 864.46
• 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-phenyl-4-propan-2-yl-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(C(C)C)c(-c7ccccc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C61H50N4O/c1-41(2)52-38-59(62-39-54(52)44-23-13-8-14-24-44)65-55-34-31-45(61(3,4)5)35-53(55)51-33-32-48(37-58(51)65)66-47-26-17-25-46(36-47)63-40-64(57-30-16-15-29-56(57)63)60-49(42-19-9-6-10-20-42)27-18-28-50(60)43-21-11-7-12-22-43/h6-39,41H,1-5H3/i6D,7D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: FYINNEUNGCLPCM-BTHRRWNISA-N
• XLogP: 15.41
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.16
LogP ≤ 5	15.41
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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole (CID 171610065) 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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-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(C(C)C)c(-c7ccccc7)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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is FYINNEUNGCLPCM-BTHRRWNISA-N. The full InChI is InChI=1S/C61H50N4O/c1-41(2)52-38-59(62-39-54(52)44-23-13-8-14-24-44)65-55-34-31-45(61(3,4)5)35-53(55)51-33-32-48(37-58(51)65)66-47-26-17-25-46(36-47)63-40-64(57-30-16-15-29-56(57)63)60-49(42-19-9-6-10-20-42)27-18-28-50(60)43-21-11-7-12-22-43/h6-39,41H,1-5H3/i6D,7D,9D,10D,11D,12D,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-phenyl-4-propan-2-yl-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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 865.16 g/mol, XLogP of 15.41, 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-phenyl-4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171610065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).