bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene

C88H136F6N6O3S — CID 167604792

About bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene

bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene (PubChem CID 167604792) has the molecular formula C88H136F6N6O3S and a molecular weight of 1472.15 g/mol. Its IUPAC name is bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene.

Molecular Properties

• Compound Name: bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene
• PubChem CID: 167604792
• Molecular Formula: C88H136F6N6O3S
• Molecular Weight: 1472.15 g/mol
• Exact Mass: 1471.03
• IUPAC Name: bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1ccc(C)cn1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C2CC2)cc1.Cc1ccc(C2CC2)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1cnc(C(F)(F)F)nc1.Cc1cnc(C)nc1
• InChI: InChI=1S/2C10H12.C8H7F3.C8H10O2S.C8H10.C7H9NO.C7H9N.C6H5F3N2.C6H8N2.9C2H6/c2*1-8-2-4-9(5-3-8)10-6-7-10;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(6-4-7)11(2,9)10;1-7-3-5-8(2)6-4-7;1-6-3-4-7(9-2)8-5-6;1-6-3-4-7(2)8-5-6;1-4-2-10-5(11-3-4)6(7,8)9;1-5-3-7-6(2)8-4-5;9*1-2/h2*2-5,10H,6-7H2,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3H,1H3;3-4H,1-2H3;9*1-2H3
• InChIKey: KFRXNLXWQDHNHH-UHFFFAOYSA-N
• XLogP: 27.69
• TPSA: 120.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1472.15
LogP ≤ 5	27.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene?

The IUPAC name of bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene (CID 167604792) is bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene.

What is the SMILES notation for bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene?

The canonical SMILES for bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1ccc(C)cn1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C2CC2)cc1.Cc1ccc(C2CC2)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1cnc(C(F)(F)F)nc1.Cc1cnc(C)nc1.

What is the InChIKey of bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene?

The InChIKey is KFRXNLXWQDHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12.C8H7F3.C8H10O2S.C8H10.C7H9NO.C7H9N.C6H5F3N2.C6H8N2.9C2H6/c2*1-8-2-4-9(5-3-8)10-6-7-10;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(6-4-7)11(2,9)10;1-7-3-5-8(2)6-4-7;1-6-3-4-7(9-2)8-5-6;1-6-3-4-7(2)8-5-6;1-4-2-10-5(11-3-4)6(7,8)9;1-5-3-7-6(2)8-4-5;9*1-2/h2*2-5,10H,6-7H2,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-3H,1H3;3-4H,1-2H3;9*1-2H3.

What are the key properties of bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene?

bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene has a molecular weight of 1472.15 g/mol, XLogP of 27.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-cyclopropyl-4-methylbenzene);2,5-dimethylpyridine;2,5-dimethylpyrimidine;ethane;2-methoxy-5-methylpyridine;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;5-methyl-2-(trifluoromethyl)pyrimidine;1,4-xylene is sourced from PubChem (CID 167604792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).