3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium

C108H98F3N12+5 — CID 161393506

IUPAC3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium
SMILESCc1cc(C)c(-c2cncc(-c3ccccc3C)[n+]2C)c(C)c1.Cc1ccccc1-c1cc2ccccc2c(-c2ccccc2C)[n+]1C.Cc1ccccc1-c1cncc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cccc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cncc(-c2ccc(C(F)(F)F)cc2C)[n+]1C
InChIInChI=1S/C24H22N.C22H16F3N4.C22H18N3.C21H23N2.C19H19N2/c1-17-10-4-7-13-20(17)23-16-19-12-6-9-15-22(19)24(25(23)3)21-14-8-5-11-18(21)2;1-13-8-16(22(23,24)25)5-6-17(13)19-11-28-12-20(29(19)4)21-14(2)7-15(10-26)9-18(21)27-3;1-15-8-5-6-9-18(15)20-10-7-11-21(25(20)4)22-16(2)12-17(14-23)13-19(22)24-3;1-14-10-16(3)21(17(4)11-14)20-13-22-12-19(23(20)5)18-9-7-6-8-15(18)2;1-14-8-4-6-10-16(14)18-12-20-13-19(21(18)3)17-11-7-5-9-15(17)2/h4-16H,1-3H3;5-9,11-12H,1-2,4H3;5-13H,1-2,4H3;6-13H,1-5H3;4-13H,1-3H3/q5*+1
InChIKeyMFABPRNNKKCLGP-UHFFFAOYSA-N
MW1621.05 g/mol
LogP24.13
Rot. Bonds10

About 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium

3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium (PubChem CID 161393506) has the molecular formula C108H98F3N12+5 and a molecular weight of 1621.05 g/mol. Its IUPAC name is 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium.

Molecular Properties

Compound Name3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium
PubChem CID161393506
Molecular FormulaC108H98F3N12+5
Molecular Weight1621.05 g/mol
Exact Mass1619.80
IUPAC Name3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium
SMILESCc1cc(C)c(-c2cncc(-c3ccccc3C)[n+]2C)c(C)c1.Cc1ccccc1-c1cc2ccccc2c(-c2ccccc2C)[n+]1C.Cc1ccccc1-c1cncc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cccc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cncc(-c2ccc(C(F)(F)F)cc2C)[n+]1C
InChIInChI=1S/C24H22N.C22H16F3N4.C22H18N3.C21H23N2.C19H19N2/c1-17-10-4-7-13-20(17)23-16-19-12-6-9-15-22(19)24(25(23)3)21-14-8-5-11-18(21)2;1-13-8-16(22(23,24)25)5-6-17(13)19-11-28-12-20(29(19)4)21-14(2)7-15(10-26)9-18(21)27-3;1-15-8-5-6-9-18(15)20-10-7-11-21(25(20)4)22-16(2)12-17(14-23)13-19(22)24-3;1-14-10-16(3)21(17(4)11-14)20-13-22-12-19(23(20)5)18-9-7-6-8-15(18)2;1-14-8-4-6-10-16(14)18-12-20-13-19(21(18)3)17-11-7-5-9-15(17)2/h4-16H,1-3H3;5-9,11-12H,1-2,4H3;5-13H,1-2,4H3;6-13H,1-5H3;4-13H,1-3H3/q5*+1
InChIKeyMFABPRNNKKCLGP-UHFFFAOYSA-N
XLogP24.13
TPSA114.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001621.05
LogP ≤ 524.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium with MolForge

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Related Compounds

5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile
CID 170397945
4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400805
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302792
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153302919
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 160615064
4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
CID 156667131
4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 160921186
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1,4-dimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944316

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium?
The IUPAC name of 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium (CID 161393506) is 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium.
What is the SMILES notation for 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium?
The canonical SMILES for 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium is Cc1cc(C)c(-c2cncc(-c3ccccc3C)[n+]2C)c(C)c1.Cc1ccccc1-c1cc2ccccc2c(-c2ccccc2C)[n+]1C.Cc1ccccc1-c1cncc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cccc(-c2ccccc2C)[n+]1C.[C-]#[N+]c1cc(C#N)cc(C)c1-c1cncc(-c2ccc(C(F)(F)F)cc2C)[n+]1C.
What is the InChIKey of 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium?
The InChIKey is MFABPRNNKKCLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N.C22H16F3N4.C22H18N3.C21H23N2.C19H19N2/c1-17-10-4-7-13-20(17)23-16-19-12-6-9-15-22(19)24(25(23)3)21-14-8-5-11-18(21)2;1-13-8-16(22(23,24)25)5-6-17(13)19-11-28-12-20(29(19)4)21-14(2)7-15(10-26)9-18(21)27-3;1-15-8-5-6-9-18(15)20-10-7-11-21(25(20)4)22-16(2)12-17(14-23)13-19(22)24-3;1-14-10-16(3)21(17(4)11-14)20-13-22-12-19(23(20)5)18-9-7-6-8-15(18)2;1-14-8-4-6-10-16(14)18-12-20-13-19(21(18)3)17-11-7-5-9-15(17)2/h4-16H,1-3H3;5-9,11-12H,1-2,4H3;5-13H,1-2,4H3;6-13H,1-5H3;4-13H,1-3H3/q5*+1.
What are the key properties of 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium?
3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium has a molecular weight of 1621.05 g/mol, XLogP of 24.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium is sourced from PubChem (CID 161393506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).