3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide

C34H42N4 — CID 171599917

About 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide

3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide (PubChem CID 171599917) has the molecular formula C34H42N4 and a molecular weight of 506.74 g/mol. Its IUPAC name is 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide.

Molecular Properties

• Compound Name: 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide
• PubChem CID: 171599917
• Molecular Formula: C34H42N4
• Molecular Weight: 506.74 g/mol
• Exact Mass: 506.34
• IUPAC Name: 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1[c-][n+](C)c2cc3c(cc21)n(-c1c(C(C)C)cccc1C(C)C)[c-][n+]3C
• InChI: InChI=1S/C34H42N4/c1-21(2)25-13-11-14-26(22(3)4)33(25)37-19-35(9)29-17-30-32(18-31(29)37)38(20-36(30)10)34-27(23(5)6)15-12-16-28(34)24(7)8/h11-18,21-24H,1-10H3
• InChIKey: VVDJKWBYDHKTPY-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide?

The IUPAC name of 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide (CID 171599917) is 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide.

What is the SMILES notation for 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide?

The canonical SMILES for 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](C)c2cc3c(cc21)n(-c1c(C(C)C)cccc1C(C)C)[c-][n+]3C.

What is the InChIKey of 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide?

The InChIKey is VVDJKWBYDHKTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4/c1-21(2)25-13-11-14-26(22(3)4)33(25)37-19-35(9)29-17-30-32(18-31(29)37)38(20-36(30)10)34-27(23(5)6)15-12-16-28(34)24(7)8/h11-18,21-24H,1-10H3.

What are the key properties of 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide?

3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide has a molecular weight of 506.74 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide is sourced from PubChem (CID 171599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).