6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole

C53H42N7O+ — CID 166006657

About 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole

6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole (PubChem CID 166006657) has the molecular formula C53H42N7O+ and a molecular weight of 792.97 g/mol. Its IUPAC name is 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole
• PubChem CID: 166006657
• Molecular Formula: C53H42N7O+
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.34
• IUPAC Name: 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole
• SMILES: Cn1c2ccccc2c2cc3c4ccccc4n(C)c3c(-[n+]3cn(-c4cccc(Oc5ccc6c7ncccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c21
• InChI: InChI=1S/C53H42N7O/c1-53(2,3)33-25-27-54-48(28-33)60-46-22-13-26-55-49(46)39-24-23-36(30-47(39)60)61-35-15-12-14-34(29-35)58-32-59(45-21-11-10-20-44(45)58)52-50-40(37-16-6-8-18-42(37)56(50)4)31-41-38-17-7-9-19-43(38)57(5)51(41)52/h6-32H,1-5H3/q+1
• InChIKey: OSFLIGQQTHLFMD-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 58.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole?

The IUPAC name of 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole (CID 166006657) is 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole.

What is the SMILES notation for 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole?

The canonical SMILES for 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole is Cn1c2ccccc2c2cc3c4ccccc4n(C)c3c(-[n+]3cn(-c4cccc(Oc5ccc6c7ncccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c21.

What is the InChIKey of 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole?

The InChIKey is OSFLIGQQTHLFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N7O/c1-53(2,3)33-25-27-54-48(28-33)60-46-22-13-26-55-49(46)39-24-23-36(30-47(39)60)61-35-15-12-14-34(29-35)58-32-59(45-21-11-10-20-44(45)58)52-50-40(37-16-6-8-18-42(37)56(50)4)31-41-38-17-7-9-19-43(38)57(5)51(41)52/h6-32H,1-5H3/q+1.

What are the key properties of 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole?

6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole has a molecular weight of 792.97 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole is sourced from PubChem (CID 166006657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).