5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole

C52H50N8O2+2 — CID 154592446

About 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole

5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole (PubChem CID 154592446) has the molecular formula C52H50N8O2+2 and a molecular weight of 819.03 g/mol. Its IUPAC name is 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole
• PubChem CID: 154592446
• Molecular Formula: C52H50N8O2+2
• Molecular Weight: 819.03 g/mol
• Exact Mass: 818.40
• IUPAC Name: 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole
• SMILES: C[n+]1ccn(-c2cccc(Oc3ccc4c(c3)n(-c3cc(C(C)(C)C)ccn3)c3c5ccc(Oc6cccc(-n7cc[n+](C)c7)c6)cc5n(-c5cc(C(C)(C)C)ccn5)c43)c2)c1
• InChI: InChI=1S/C52H50N8O2/c1-51(2,3)35-19-21-53-47(27-35)59-45-31-41(61-39-13-9-11-37(29-39)57-25-23-55(7)33-57)15-17-43(45)50-49(59)44-18-16-42(62-40-14-10-12-38(30-40)58-26-24-56(8)34-58)32-46(44)60(50)48-28-36(20-22-54-48)52(4,5)6/h9-34H,1-8H3/q+2
• InChIKey: TUAHYHCNRLLNPN-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 71.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.03
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole?

The IUPAC name of 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole (CID 154592446) is 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole.

What is the SMILES notation for 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole?

The canonical SMILES for 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole is C[n+]1ccn(-c2cccc(Oc3ccc4c(c3)n(-c3cc(C(C)(C)C)ccn3)c3c5ccc(Oc6cccc(-n7cc[n+](C)c7)c6)cc5n(-c5cc(C(C)(C)C)ccn5)c43)c2)c1.

What is the InChIKey of 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole?

The InChIKey is TUAHYHCNRLLNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8O2/c1-51(2,3)35-19-21-53-47(27-35)59-45-31-41(61-39-13-9-11-37(29-39)57-25-23-55(7)33-57)15-17-43(45)50-49(59)44-18-16-42(62-40-14-10-12-38(30-40)58-26-24-56(8)34-58)32-46(44)60(50)48-28-36(20-22-54-48)52(4,5)6/h9-34H,1-8H3/q+2.

What are the key properties of 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole?

5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole has a molecular weight of 819.03 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(4-tert-butyl-2-pyridinyl)-2,7-bis[3-(3-methylimidazol-3-ium-1-yl)phenoxy]indolo[3,2-b]indole is sourced from PubChem (CID 154592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).