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

C60H48N4O — CID 157389128

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 157389128) has the molecular formula C60H48N4O and a molecular weight of 857.17 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 157389128
• Molecular Formula: C60H48N4O
• Molecular Weight: 857.17 g/mol
• Exact Mass: 856.48
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H48N4O/c1-40-17-14-18-41(2)58(40)44-29-32-54-56(35-44)62(39-63(54)59-49(42-19-8-6-9-20-42)26-16-27-50(59)43-21-10-7-11-22-43)46-23-15-24-47(37-46)65-48-30-31-52-51-25-12-13-28-53(51)64(55(52)38-48)57-36-45(33-34-61-57)60(3,4)5/h6-38H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,19D,20D,21D,22D
• InChIKey: XHQVBJWCCASCOP-SJEXZFIXSA-N
• XLogP: 14.91
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.17
LogP ≤ 5	14.91
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]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 157389128) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-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]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])ccc32)c([2H])c1[2H].

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

The InChIKey is XHQVBJWCCASCOP-SJEXZFIXSA-N. The full InChI is InChI=1S/C60H48N4O/c1-40-17-14-18-41(2)58(40)44-29-32-54-56(35-44)62(39-63(54)59-49(42-19-8-6-9-20-42)26-16-27-50(59)43-21-10-7-11-22-43)46-23-15-24-47(37-46)65-48-30-31-52-51-25-12-13-28-53(51)64(55(52)38-48)57-36-45(33-34-61-57)60(3,4)5/h6-38H,1-5H3/i1D3,2D3,6D,7D,8D,9D,10D,11D,19D,20D,21D,22D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 857.17 g/mol, XLogP of 14.91, 10 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]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 157389128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).