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

C70H69N5O — CID 172522382

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

2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172522382) has the molecular formula C70H69N5O and a molecular weight of 1001.39 g/mol. Its IUPAC name is 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172522382
• Molecular Formula: C70H69N5O
• Molecular Weight: 1001.39 g/mol
• Exact Mass: 1000.58
• IUPAC Name: 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CCCC[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccc(Cc4ccccc4)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H69N5O/c1-68(2,3)52-34-36-72-67(44-52)75-62-29-17-16-26-60(62)61-32-31-55(45-64(61)75)76-56-35-37-71-66(46-56)74-47-73(65-40-49(30-33-63(65)74)39-48-21-12-10-13-22-48)38-19-18-25-59-57(50-23-14-11-15-24-50)27-20-28-58(59)51-41-53(69(4,5)6)43-54(42-51)70(7,8)9/h10-17,20-24,26-37,40-46H,18-19,25,38-39H2,1-9H3/i11D,14D,15D,23D,24D
• InChIKey: CSPRGOUXYPZPFD-DFOMJFNJSA-N
• XLogP: 17.24
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.39
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172522382) is 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2CCCC[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)ccn3)c3ccc(Cc4ccccc4)cc32)c([2H])c1[2H].

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

The InChIKey is CSPRGOUXYPZPFD-DFOMJFNJSA-N. The full InChI is InChI=1S/C70H69N5O/c1-68(2,3)52-34-36-72-67(44-52)75-62-29-17-16-26-60(62)61-32-31-55(45-64(61)75)76-56-35-37-71-66(46-56)74-47-73(65-40-49(30-33-63(65)74)39-48-21-12-10-13-22-48)38-19-18-25-59-57(50-23-14-11-15-24-50)27-20-28-58(59)51-41-53(69(4,5)6)43-54(42-51)70(7,8)9/h10-17,20-24,26-37,40-46H,18-19,25,38-39H2,1-9H3/i11D,14D,15D,23D,24D.

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

2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1001.39 g/mol, XLogP of 17.24, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-benzyl-3-[4-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172522382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).