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

C31H35N2+ — CID 140940363

IUPAC3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
SMILESCc1cccc(C)c1-c1c(C)n(C(C)C)c2c3c(C(C)C)cccc3c3c(C)cccc3[n+]12
InChIInChI=1S/C31H35N2/c1-18(2)24-15-11-16-25-28-22(7)14-10-17-26(28)33-30(27-20(5)12-9-13-21(27)6)23(8)32(19(3)4)31(33)29(24)25/h9-19H,1-8H3/q+1
InChIKeyVATRCJYJBVBVMM-UHFFFAOYSA-N
MW435.64 g/mol
LogP8.14
Rot. Bonds3

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

3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium (PubChem CID 140940363) has the molecular formula C31H35N2+ and a molecular weight of 435.64 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
PubChem CID140940363
Molecular FormulaC31H35N2+
Molecular Weight435.64 g/mol
Exact Mass435.28
IUPAC Name3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
SMILESCc1cccc(C)c1-c1c(C)n(C(C)C)c2c3c(C(C)C)cccc3c3c(C)cccc3[n+]12
InChIInChI=1S/C31H35N2/c1-18(2)24-15-11-16-25-28-22(7)14-10-17-26(28)33-30(27-20(5)12-9-13-21(27)6)23(8)32(19(3)4)31(33)29(24)25/h9-19H,1-8H3/q+1
InChIKeyVATRCJYJBVBVMM-UHFFFAOYSA-N
XLogP8.14
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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
2-methyl-3-phenyl-1,12-di(propan-2-yl)-8-(trideuteriomethyl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940532
2-methyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium
CID 140940411
10-methyl-6,9,12,12-tetra(propan-2-yl)-17-(trideuteriomethyl)-13-oxa-9-aza-19-azonia-12-silapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8(19),10,14(18),15-octaene
CID 140940419
3-(2,6-dimethylphenyl)-2,7-dimethyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;2,7-dimethyl-3-phenyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;3-(2,6-dimethylphenyl)-2-methyl-1,11-di(propan-2-yl)pyrazolo[1,5-f]phenanthridin-12-ium;3-(2,6-dimethylphenyl)-2-methyl-1,11-di(propan-2-yl)-7-(trideuteriomethyl)pyrazolo[1,5-f]phenanthridin-12-ium;2-methyl-3-phenyl-1,11-di(propan-2-yl)-7-(trideuteriomethyl)pyrazolo[1,5-f]phenanthridin-12-ium
CID 157383263
1,5,12-trimethyltriphenylene
CID 102264978
2-methyl-6-propan-2-ylaniline
CID 162117439
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
1,8-dimethyl-2-propan-2-ylnaphthalene
CID 174870278
5-methyl-1,2,3,4-tetra(propan-2-yl)naphthalene
CID 173282541
8-methyl-4-propan-2-yl-2H-isoquinolin-1-one
CID 115063345
14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
CID 123358495

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?
The IUPAC name of 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium (CID 140940363) is 3-(2,6-dimethylphenyl)-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-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium is Cc1cccc(C)c1-c1c(C)n(C(C)C)c2c3c(C(C)C)cccc3c3c(C)cccc3[n+]12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?
The InChIKey is VATRCJYJBVBVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2/c1-18(2)24-15-11-16-25-28-22(7)14-10-17-26(28)33-30(27-20(5)12-9-13-21(27)6)23(8)32(19(3)4)31(33)29(24)25/h9-19H,1-8H3/q+1.
What are the key properties of 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium?
3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium has a molecular weight of 435.64 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2,8-dimethyl-1,12-di(propan-2-yl)imidazo[1,2-f]phenanthridin-4-ium is sourced from PubChem (CID 140940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).