(4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen

C129H149N7O6 — CID 158436452

About (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen

(4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen (PubChem CID 158436452) has the molecular formula C129H149N7O6 and a molecular weight of 1893.65 g/mol. Its IUPAC name is (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen
• PubChem CID: 158436452
• Molecular Formula: C129H149N7O6
• Molecular Weight: 1893.65 g/mol
• Exact Mass: 1892.16
• IUPAC Name: (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen
• SMILES: Cc1cc(C2CCC(C)CC2)ccc1C#N.Cc1cc(CCC2CCC(C)CC2)cc(C)c1C#N.Cc1cc(OC(=O)C2CCC(C)CC2)cc(C)c1C#N.Cc1cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)cc(C)c1C#N.Cc1ccc(-c2cc(C)c(C#N)c(C)c2)c(C)c1.Cc1ccc(-c2ccc(-c3cc(C)c(C#N)c(C)c3)cc2)cc1.Cc1ccc(C(=O)Oc2cc(C)c(C#N)c(C)c2)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H25NO2.C22H19N.C18H25N.C17H21NO2.C17H15NO2.C17H17N.C15H19N.4H2/c1-15-4-6-18(7-5-15)19-8-10-20(11-9-19)23(25)26-21-12-16(2)22(14-24)17(3)13-21;1-15-4-6-18(7-5-15)19-8-10-20(11-9-19)21-12-16(2)22(14-23)17(3)13-21;1-13-4-6-16(7-5-13)8-9-17-10-14(2)18(12-19)15(3)11-17;2*1-11-4-6-14(7-5-11)17(19)20-15-8-12(2)16(10-18)13(3)9-15;1-11-5-6-16(12(2)7-11)15-8-13(3)17(10-18)14(4)9-15;1-11-3-5-13(6-4-11)14-7-8-15(10-16)12(2)9-14;;;;/h8-13,15,18H,4-7H2,1-3H3;4-13H,1-3H3;10-11,13,16H,4-9H2,1-3H3;8-9,11,14H,4-7H2,1-3H3;4-9H,1-3H3;5-9H,1-4H3;7-9,11,13H,3-6H2,1-2H3;4*1H
• InChIKey: HCHBDKDNPMWPOZ-UHFFFAOYSA-N
• XLogP: 33.65
• TPSA: 245.43 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.65
LogP ≤ 5	33.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen?

The IUPAC name of (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen (CID 158436452) is (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen.

What is the SMILES notation for (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen?

The canonical SMILES for (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen is Cc1cc(C2CCC(C)CC2)ccc1C#N.Cc1cc(CCC2CCC(C)CC2)cc(C)c1C#N.Cc1cc(OC(=O)C2CCC(C)CC2)cc(C)c1C#N.Cc1cc(OC(=O)c2ccc(C3CCC(C)CC3)cc2)cc(C)c1C#N.Cc1ccc(-c2cc(C)c(C#N)c(C)c2)c(C)c1.Cc1ccc(-c2ccc(-c3cc(C)c(C#N)c(C)c3)cc2)cc1.Cc1ccc(C(=O)Oc2cc(C)c(C#N)c(C)c2)cc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen?

The InChIKey is HCHBDKDNPMWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.C22H19N.C18H25N.C17H21NO2.C17H15NO2.C17H17N.C15H19N.4H2/c1-15-4-6-18(7-5-15)19-8-10-20(11-9-19)23(25)26-21-12-16(2)22(14-24)17(3)13-21;1-15-4-6-18(7-5-15)19-8-10-20(11-9-19)21-12-16(2)22(14-23)17(3)13-21;1-13-4-6-16(7-5-13)8-9-17-10-14(2)18(12-19)15(3)11-17;2*1-11-4-6-14(7-5-11)17(19)20-15-8-12(2)16(10-18)13(3)9-15;1-11-5-6-16(12(2)7-11)15-8-13(3)17(10-18)14(4)9-15;1-11-3-5-13(6-4-11)14-7-8-15(10-16)12(2)9-14;;;;/h8-13,15,18H,4-7H2,1-3H3;4-13H,1-3H3;10-11,13,16H,4-9H2,1-3H3;8-9,11,14H,4-7H2,1-3H3;4-9H,1-3H3;5-9H,1-4H3;7-9,11,13H,3-6H2,1-2H3;4*1H.

What are the key properties of (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen?

(4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen has a molecular weight of 1893.65 g/mol, XLogP of 33.65, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-3,5-dimethylphenyl) 4-methylbenzoate;(4-cyano-3,5-dimethylphenyl) 4-methylcyclohexane-1-carboxylate;(4-cyano-3,5-dimethylphenyl) 4-(4-methylcyclohexyl)benzoate;2,6-dimethyl-4-[2-(4-methylcyclohexyl)ethyl]benzonitrile;2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile;4-(2,4-dimethylphenyl)-2,6-dimethylbenzonitrile;2-methyl-4-(4-methylcyclohexyl)benzonitrile;molecular hydrogen is sourced from PubChem (CID 158436452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).