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

C62H52N4O — CID 171428278

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 171428278) has the molecular formula C62H52N4O and a molecular weight of 884.22 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 171428278
• Molecular Formula: C62H52N4O
• Molecular Weight: 884.22 g/mol
• Exact Mass: 883.51
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc(C(C)(C)C)cc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc2n3-c2cc(C(C)(C)C)ccn2)c([2H])c1[2H]
• InChI: InChI=1S/C62H52N4O/c1-61(2,3)46-33-34-63-59(38-46)66-55-32-29-45(42-19-10-7-11-20-42)35-54(55)51-31-30-50(40-58(51)66)67-49-26-18-25-48(39-49)64-41-65(57-28-17-16-27-56(57)64)60-52(43-21-12-8-13-22-43)36-47(62(4,5)6)37-53(60)44-23-14-9-15-24-44/h7-40H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,19D,20D,21D,22D,23D,24D
• InChIKey: RUWODHXUBQHTKV-XDSSRDIUSA-N
• XLogP: 15.59
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.22
LogP ≤ 5	15.59
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-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 171428278) is 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc(C(C)(C)C)cc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc2n3-c2cc(C(C)(C)C)ccn2)c([2H])c1[2H].

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

The InChIKey is RUWODHXUBQHTKV-XDSSRDIUSA-N. The full InChI is InChI=1S/C62H52N4O/c1-61(2,3)46-33-34-63-59(38-46)66-55-32-29-45(42-19-10-7-11-20-42)35-54(55)51-31-30-50(40-58(51)66)67-49-26-18-25-48(39-49)64-41-65(57-28-17-16-27-56(57)64)60-52(43-21-12-8-13-22-43)36-47(62(4,5)6)37-53(60)44-23-14-9-15-24-44/h7-40H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,19D,20D,21D,22D,23D,24D.

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

2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 884.22 g/mol, XLogP of 15.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 171428278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).