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

C55H46N4O — CID 176797977

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176797977) has the molecular formula C55H46N4O and a molecular weight of 789.06 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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 176797977
• Molecular Formula: C55H46N4O
• Molecular Weight: 789.06 g/mol
• Exact Mass: 788.43
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C55H46N4O/c1-37(2)40-31-42(34-44(32-40)60-43-27-28-48-47-21-12-13-24-49(47)59(52(48)35-43)53-33-41(29-30-56-53)55(3,4)5)57-36-58(51-26-15-14-25-50(51)57)54-45(38-17-8-6-9-18-38)22-16-23-46(54)39-19-10-7-11-20-39/h6-35,37H,1-5H3/i6D,7D,8D,9D,10D,11D,17D,18D,19D,20D
• InChIKey: SNGVHWYZFWYTIH-UNMLKVKQSA-N
• XLogP: 13.75
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.06
LogP ≤ 5	13.75
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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176797977) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-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(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)C)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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is SNGVHWYZFWYTIH-UNMLKVKQSA-N. The full InChI is InChI=1S/C55H46N4O/c1-37(2)40-31-42(34-44(32-40)60-43-27-28-48-47-21-12-13-24-49(47)59(52(48)35-43)53-33-41(29-30-56-53)55(3,4)5)57-36-58(51-26-15-14-25-50(51)57)54-45(38-17-8-6-9-18-38)22-16-23-46(54)39-19-10-7-11-20-39/h6-35,37H,1-5H3/i6D,7D,8D,9D,10D,11D,17D,18D,19D,20D.

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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 789.06 g/mol, XLogP of 13.75, 8 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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176797977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).