2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium

C29H31N2+ — CID 140940532

About 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium

2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium (PubChem CID 140940532) has the molecular formula C29H31N2+ and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium.

Molecular Properties

• Compound Name: 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium
• PubChem CID: 140940532
• Molecular Formula: C29H31N2+
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.27
• IUPAC Name: 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium
• SMILES: [2H]C([2H])([2H])c1cccc2c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c(-c3ccccc3)[n+]21
• InChI: InChI=1S/C29H31N2/c1-18(2)23-15-11-16-24-26-20(5)12-10-17-25(26)31-28(22-13-8-7-9-14-22)21(6)30(19(3)4)29(31)27(23)24/h7-19H,1-6H3/q+1/i5D3
• InChIKey: FAQBPFTVHCKXEQ-VPYROQPTSA-N
• XLogP: 7.52
• TPSA: 9.03 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	7.52
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 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium?

The IUPAC name of 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium (CID 140940532) is 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium.

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

The canonical SMILES for 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium is [2H]C([2H])([2H])c1cccc2c1c1cccc(C(C)C)c1c1n(C(C)C)c(C)c(-c3ccccc3)[n+]21.

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

The InChIKey is FAQBPFTVHCKXEQ-VPYROQPTSA-N. The full InChI is InChI=1S/C29H31N2/c1-18(2)23-15-11-16-24-26-20(5)12-10-17-25(26)31-28(22-13-8-7-9-14-22)21(6)30(19(3)4)29(31)27(23)24/h7-19H,1-6H3/q+1/i5D3.

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

2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium has a molecular weight of 410.60 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium is sourced from PubChem (CID 140940532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).