3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium

C37H47N2+ — CID 140940360

About 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium

3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium (PubChem CID 140940360) has the molecular formula C37H47N2+ and a molecular weight of 519.80 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium.

Molecular Properties

• Compound Name: 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
• PubChem CID: 140940360
• Molecular Formula: C37H47N2+
• Molecular Weight: 519.80 g/mol
• Exact Mass: 519.37
• IUPAC Name: 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
• SMILES: Cc1cccc2c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c(-c3c(CC(C)C)cccc3CC(C)C)[n+]21
• InChI: InChI=1S/C37H47N2/c1-22(2)20-28-15-12-16-29(21-23(3)4)34(28)36-27(10)38(25(7)8)37-35-30(24(5)6)17-13-18-31(35)33-26(9)14-11-19-32(33)39(36)37/h11-19,22-25H,20-21H2,1-10H3/q+1
• InChIKey: PCRMPONQCDXGOL-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 9.03 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.80
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?

The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium (CID 140940360) is 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium.

What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?

The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium is Cc1cccc2c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c(-c3c(CC(C)C)cccc3CC(C)C)[n+]21.

What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?

The InChIKey is PCRMPONQCDXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N2/c1-22(2)20-28-15-12-16-29(21-23(3)4)34(28)36-27(10)38(25(7)8)37-35-30(24(5)6)17-13-18-31(35)33-26(9)14-11-19-32(33)39(36)37/h11-19,22-25H,20-21H2,1-10H3/q+1.

What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?

3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium has a molecular weight of 519.80 g/mol, XLogP of 9.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2-methylpropyl)phenyl]-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium is sourced from PubChem (CID 140940360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).