1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene

C52H60 — CID 144810214

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene

1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene (PubChem CID 144810214) has the molecular formula C52H60 and a molecular weight of 685.05 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene.

Molecular Properties

• Compound Name: 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene
• PubChem CID: 144810214
• Molecular Formula: C52H60
• Molecular Weight: 685.05 g/mol
• Exact Mass: 684.47
• IUPAC Name: 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene
• SMILES: CC.Cc1ccc(-c2ccc(CC3=CC=CCC3)cc2)cc1.Cc1ccc(C)c(-c2ccccc2C)c1.Cc1ccccc1.Cc1ccccc1C
• InChI: InChI=1S/C20H20.C15H16.C8H10.C7H8.C2H6/c1-16-7-11-19(12-8-16)20-13-9-18(10-14-20)15-17-5-3-2-4-6-17;1-11-8-9-13(3)15(10-11)14-7-5-4-6-12(14)2;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-2/h2-3,5,7-14H,4,6,15H2,1H3;4-10H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-2H3
• InChIKey: DOXHSEFAWJWQSI-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.05
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene?

The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene (CID 144810214) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene.

What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene?

The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene is CC.Cc1ccc(-c2ccc(CC3=CC=CCC3)cc2)cc1.Cc1ccc(C)c(-c2ccccc2C)c1.Cc1ccccc1.Cc1ccccc1C.

What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene?

The InChIKey is DOXHSEFAWJWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C15H16.C8H10.C7H8.C2H6/c1-16-7-11-19(12-8-16)20-13-9-18(10-14-20)15-17-5-3-2-4-6-17;1-11-8-9-13(3)15(10-11)14-7-5-4-6-12(14)2;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-2/h2-3,5,7-14H,4,6,15H2,1H3;4-10H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-2H3.

What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene?

1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene has a molecular weight of 685.05 g/mol, XLogP of 15.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene is sourced from PubChem (CID 144810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).