7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole

C60H57N5O — CID 171609931

About 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole

7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole (PubChem CID 171609931) has the molecular formula C60H57N5O and a molecular weight of 871.19 g/mol. Its IUPAC name is 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole
• PubChem CID: 171609931
• Molecular Formula: C60H57N5O
• Molecular Weight: 871.19 g/mol
• Exact Mass: 870.50
• IUPAC Name: 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ncccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H57N5O/c1-58(2,3)38-40-29-31-61-55(32-40)65-53-26-17-30-62-56(53)50-28-27-47(37-54(50)65)66-46-21-15-20-45(36-46)63-39-64(52-25-14-13-24-51(52)63)57-48(41-18-11-10-12-19-41)22-16-23-49(57)42-33-43(59(4,5)6)35-44(34-42)60(7,8)9/h10-37H,38H2,1-9H3/i10D,11D,12D,18D,19D,38D2
• InChIKey: SHMWBTVNNGDABD-GGGMJSACSA-N
• XLogP: 14.90
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.19
LogP ≤ 5	14.90
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-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole?

The IUPAC name of 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole (CID 171609931) is 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole.

What is the SMILES notation for 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole?

The canonical SMILES for 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ncccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole?

The InChIKey is SHMWBTVNNGDABD-GGGMJSACSA-N. The full InChI is InChI=1S/C60H57N5O/c1-58(2,3)38-40-29-31-61-55(32-40)65-53-26-17-30-62-56(53)50-28-27-47(37-54(50)65)66-46-21-15-20-45(36-46)63-39-64(52-25-14-13-24-51(52)63)57-48(41-18-11-10-12-19-41)22-16-23-49(57)42-33-43(59(4,5)6)35-44(34-42)60(7,8)9/h10-37H,38H2,1-9H3/i10D,11D,12D,18D,19D,38D2.

What are the key properties of 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole?

7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole has a molecular weight of 871.19 g/mol, XLogP of 14.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole is sourced from PubChem (CID 171609931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).