1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium

C38H40N4+2 — CID 163683327

IUPAC1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium
SMILESCc1cc(C)c(C)c(-c2n(-c3ccccc3)cc[n+]2C)c1.Cc1cc(C)c2c3ccccc3n3cc[n+](C)c3c2c1C
InChIInChI=1S/C19H19N2.C19H21N2/c1-12-11-13(2)17-15-7-5-6-8-16(15)21-10-9-20(4)19(21)18(17)14(12)3;1-14-12-15(2)16(3)18(13-14)19-20(4)10-11-21(19)17-8-6-5-7-9-17/h5-11H,1-4H3;5-13H,1-4H3/q2*+1
InChIKeyMGTNNFGPMHKTOJ-UHFFFAOYSA-N
MW552.77 g/mol
LogP7.89
Rot. Bonds2

About 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium

1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium (PubChem CID 163683327) has the molecular formula C38H40N4+2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium.

Molecular Properties

Compound Name1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium
PubChem CID163683327
Molecular FormulaC38H40N4+2
Molecular Weight552.77 g/mol
Exact Mass552.32
IUPAC Name1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium
SMILESCc1cc(C)c(C)c(-c2n(-c3ccccc3)cc[n+]2C)c1.Cc1cc(C)c2c3ccccc3n3cc[n+](C)c3c2c1C
InChIInChI=1S/C19H19N2.C19H21N2/c1-12-11-13(2)17-15-7-5-6-8-16(15)21-10-9-20(4)19(21)18(17)14(12)3;1-14-12-15(2)16(3)18(13-14)19-20(4)10-11-21(19)17-8-6-5-7-9-17/h5-11H,1-4H3;5-13H,1-4H3/q2*+1
InChIKeyMGTNNFGPMHKTOJ-UHFFFAOYSA-N
XLogP7.89
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium?
The IUPAC name of 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium (CID 163683327) is 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium.
What is the SMILES notation for 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium?
The canonical SMILES for 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium is Cc1cc(C)c(C)c(-c2n(-c3ccccc3)cc[n+]2C)c1.Cc1cc(C)c2c3ccccc3n3cc[n+](C)c3c2c1C.
What is the InChIKey of 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium?
The InChIKey is MGTNNFGPMHKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2.C19H21N2/c1-12-11-13(2)17-15-7-5-6-8-16(15)21-10-9-20(4)19(21)18(17)14(12)3;1-14-12-15(2)16(3)18(13-14)19-20(4)10-11-21(19)17-8-6-5-7-9-17/h5-11H,1-4H3;5-13H,1-4H3/q2*+1.
What are the key properties of 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium?
1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium has a molecular weight of 552.77 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-2-(2,3,5-trimethylphenyl)imidazol-1-ium;1,9,11,12-tetramethylimidazo[1,2-f]phenanthridin-1-ium is sourced from PubChem (CID 163683327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).