3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole

C47H47N5O+2 — CID 158103039

About 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole

3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole (PubChem CID 158103039) has the molecular formula C47H47N5O+2 and a molecular weight of 701.95 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
• PubChem CID: 158103039
• Molecular Formula: C47H47N5O+2
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.40
• IUPAC Name: 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1cc(Oc3cnc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c1)=C=[N+]2c1ccccc1C(C)(C)C
• InChI: InChI=1S/C47H47N5O/c1-45(2,3)31-22-23-48-43(26-31)52-38-18-12-10-16-36(38)44-42(52)28-35(29-49-44)53-34-25-32(46(4,5)6)24-33(27-34)50-30-51(41-21-15-14-20-40(41)50)39-19-13-11-17-37(39)47(7,8)9/h10-29H,1-9H3/q+2/i14D,15D,20D,21D
• InChIKey: XDUWHNFUJSYLMI-BYQAWIJASA-N
• XLogP: 12.12
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole?

The IUPAC name of 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole (CID 158103039) is 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole.

What is the SMILES notation for 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole?

The canonical SMILES for 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole is [2H]c1c([2H])c([2H])c2c(c1[2H])[N+](c1cc(Oc3cnc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c1)=C=[N+]2c1ccccc1C(C)(C)C.

What is the InChIKey of 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole?

The InChIKey is XDUWHNFUJSYLMI-BYQAWIJASA-N. The full InChI is InChI=1S/C47H47N5O/c1-45(2,3)31-22-23-48-43(26-31)52-38-18-12-10-16-36(38)44-42(52)28-35(29-49-44)53-34-25-32(46(4,5)6)24-33(27-34)50-30-51(41-21-15-14-20-40(41)50)39-19-13-11-17-37(39)47(7,8)9/h10-29H,1-9H3/q+2/i14D,15D,20D,21D.

What are the key properties of 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole?

3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole has a molecular weight of 701.95 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[3-(2-tert-butylphenyl)-4,5,6,7-tetradeuteriobenzimidazole-1,3-diium-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole is sourced from PubChem (CID 158103039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).