7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine

C70H57N5O — CID 171415877

About 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine

7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine (PubChem CID 171415877) has the molecular formula C70H57N5O and a molecular weight of 989.29 g/mol. Its IUPAC name is 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine
• PubChem CID: 171415877
• Molecular Formula: C70H57N5O
• Molecular Weight: 989.29 g/mol
• Exact Mass: 988.49
• IUPAC Name: 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c3-[n+]3[c-]n(-c4ccnc(Cc5ccc6c7ccccc7n(-c7nccc8ccoc78)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C70H57N5O/c1-69(2,3)54-29-27-48(28-30-54)50-18-14-19-51(40-50)58-21-15-22-59(53-41-52(47-16-8-7-9-17-47)42-55(43-53)70(4,5)6)66(58)74-45-73(63-24-12-13-25-64(63)74)57-33-36-71-56(44-57)38-46-26-31-61-60-20-10-11-23-62(60)75(65(61)39-46)68-67-49(32-35-72-68)34-37-76-67/h7-37,39-44H,38H2,1-6H3/i7D,8D,9D,16D,17D
• InChIKey: OPPQWPXXZAIYLE-YHJCTNPKSA-N
• XLogP: 17.19
• TPSA: 52.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.29
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The IUPAC name of 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine (CID 171415877) is 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine.

What is the SMILES notation for 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The canonical SMILES for 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c3-[n+]3[c-]n(-c4ccnc(Cc5ccc6c7ccccc7n(-c7nccc8ccoc78)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The InChIKey is OPPQWPXXZAIYLE-YHJCTNPKSA-N. The full InChI is InChI=1S/C70H57N5O/c1-69(2,3)54-29-27-48(28-30-54)50-18-14-19-51(40-50)58-21-15-22-59(53-41-52(47-16-8-7-9-17-47)42-55(43-53)70(4,5)6)66(58)74-45-73(63-24-12-13-25-64(63)74)57-33-36-71-56(44-57)38-46-26-31-61-60-20-10-11-23-62(60)75(65(61)39-46)68-67-49(32-35-72-68)34-37-76-67/h7-37,39-44H,38H2,1-6H3/i7D,8D,9D,16D,17D.

What are the key properties of 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine has a molecular weight of 989.29 g/mol, XLogP of 17.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[4-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine is sourced from PubChem (CID 171415877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).