1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)

C78H97F3NO10S3-3 — CID 158500118

About 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)

1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate) (PubChem CID 158500118) has the molecular formula C78H97F3NO10S3-3 and a molecular weight of 1361.83 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate).

Molecular Properties

• Compound Name: 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)
• PubChem CID: 158500118
• Molecular Formula: C78H97F3NO10S3-3
• Molecular Weight: 1361.83 g/mol
• Exact Mass: 1360.62
• IUPAC Name: 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)
• SMILES: CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].Cc1ccc(CCc2ccc(C3CCCC(C)C3C)cc2)cc1.Cc1ccc(CCc2ccc(OC3CC(C)OC(C)C3)cc2)cc1.Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
• InChI: InChI=1S/C24H18F3NO2.C23H30.C22H28O2.3C3H8O2S/c1-15-2-4-16(5-3-15)6-7-17-8-13-20-21(14-17)23(30)28(22(20)29)19-11-9-18(10-12-19)24(25,26)27;1-17-7-9-20(10-8-17)11-12-21-13-15-22(16-14-21)23-6-4-5-18(2)19(23)3;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)24-22-14-17(2)23-18(3)15-22;3*1-3(2)6(4)5/h2-5,8-14H,6-7H2,1H3;7-10,13-16,18-19,23H,4-6,11-12H2,1-3H3;4-7,10-13,17-18,22H,8-9,14-15H2,1-3H3;3*3H,1-2H3,(H,4,5)/p-3
• InChIKey: MXMZMWQSSLBVBZ-UHFFFAOYSA-K
• XLogP: 17.86
• TPSA: 176.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.83
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)?

The IUPAC name of 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate) (CID 158500118) is 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate).

What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)?

The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate) is CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].Cc1ccc(CCc2ccc(C3CCCC(C)C3C)cc2)cc1.Cc1ccc(CCc2ccc(OC3CC(C)OC(C)C3)cc2)cc1.Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.

What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)?

The InChIKey is MXMZMWQSSLBVBZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H18F3NO2.C23H30.C22H28O2.3C3H8O2S/c1-15-2-4-16(5-3-15)6-7-17-8-13-20-21(14-17)23(30)28(22(20)29)19-11-9-18(10-12-19)24(25,26)27;1-17-7-9-20(10-8-17)11-12-21-13-15-22(16-14-21)23-6-4-5-18(2)19(23)3;1-16-4-6-19(7-5-16)8-9-20-10-12-21(13-11-20)24-22-14-17(2)23-18(3)15-22;3*1-3(2)6(4)5/h2-5,8-14H,6-7H2,1H3;7-10,13-16,18-19,23H,4-6,11-12H2,1-3H3;4-7,10-13,17-18,22H,8-9,14-15H2,1-3H3;3*3H,1-2H3,(H,4,5)/p-3.

What are the key properties of 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate)?

1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate) has a molecular weight of 1361.83 g/mol, XLogP of 17.86, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylcyclohexyl)-4-[2-(4-methylphenyl)ethyl]benzene;2,6-dimethyl-4-[4-[2-(4-methylphenyl)ethyl]phenoxy]oxane;5-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione;tris(propane-2-sulfinate) is sourced from PubChem (CID 158500118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).