5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

C33H41BN3+ — CID 167354028

About 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (PubChem CID 167354028) has the molecular formula C33H41BN3+ and a molecular weight of 490.52 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.

Molecular Properties

• Compound Name: 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
• PubChem CID: 167354028
• Molecular Formula: C33H41BN3+
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.34
• IUPAC Name: 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
• SMILES: Cc1cccc2c1-c1n(C)cc[n+]1B(c1c(C(C)C)cccc1C(C)C)N2c1c(C)cccc1C(C)C
• InChI: InChI=1S/C33H41BN3/c1-21(2)26-15-12-16-27(22(3)4)31(26)34-36-20-19-35(9)33(36)30-24(7)13-11-18-29(30)37(34)32-25(8)14-10-17-28(32)23(5)6/h10-23H,1-9H3/q+1
• InChIKey: ONUACIUJARARDD-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 12.05 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?

The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (CID 167354028) is 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.

What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?

The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is Cc1cccc2c1-c1n(C)cc[n+]1B(c1c(C(C)C)cccc1C(C)C)N2c1c(C)cccc1C(C)C.

What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?

The InChIKey is ONUACIUJARARDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BN3/c1-21(2)26-15-12-16-27(22(3)4)31(26)34-36-20-19-35(9)33(36)30-24(7)13-11-18-29(30)37(34)32-25(8)14-10-17-28(32)23(5)6/h10-23H,1-9H3/q+1.

What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?

5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium has a molecular weight of 490.52 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-(2-methyl-6-propan-2-ylphenyl)imidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is sourced from PubChem (CID 167354028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).