2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane

C49H72 — CID 143472691

About 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane

2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane (PubChem CID 143472691) has the molecular formula C49H72 and a molecular weight of 661.12 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane.

Molecular Properties

• Compound Name: 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane
• PubChem CID: 143472691
• Molecular Formula: C49H72
• Molecular Weight: 661.12 g/mol
• Exact Mass: 660.56
• IUPAC Name: 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane
• SMILES: C.C=C(C)c1ccc(C)c(C(C)(C)C)c1.CC(C)C(C)(C)C.Cc1cc(C)cc(C(C)(Cc2ccccc2)c2ccc(CC(C)C)cc2)c1
• InChI: InChI=1S/C27H32.C14H20.C7H16.CH4/c1-20(2)15-23-11-13-25(14-12-23)27(5,19-24-9-7-6-8-10-24)26-17-21(3)16-22(4)18-26;1-10(2)12-8-7-11(3)13(9-12)14(4,5)6;1-6(2)7(3,4)5;/h6-14,16-18,20H,15,19H2,1-5H3;7-9H,1H2,2-6H3;6H,1-5H3;1H4
• InChIKey: DVKQCANCLXGEKI-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.12
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane?

The IUPAC name of 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane (CID 143472691) is 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane.

What is the SMILES notation for 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane?

The canonical SMILES for 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane is C.C=C(C)c1ccc(C)c(C(C)(C)C)c1.CC(C)C(C)(C)C.Cc1cc(C)cc(C(C)(Cc2ccccc2)c2ccc(CC(C)C)cc2)c1.

What is the InChIKey of 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane?

The InChIKey is DVKQCANCLXGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32.C14H20.C7H16.CH4/c1-20(2)15-23-11-13-25(14-12-23)27(5,19-24-9-7-6-8-10-24)26-17-21(3)16-22(4)18-26;1-10(2)12-8-7-11(3)13(9-12)14(4,5)6;1-6(2)7(3,4)5;/h6-14,16-18,20H,15,19H2,1-5H3;7-9H,1H2,2-6H3;6H,1-5H3;1H4.

What are the key properties of 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane?

2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane has a molecular weight of 661.12 g/mol, XLogP of 14.70, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-methyl-4-prop-1-en-2-ylbenzene;1,3-dimethyl-5-[2-[4-(2-methylpropyl)phenyl]-1-phenylpropan-2-yl]benzene;methane;2,2,3-trimethylbutane is sourced from PubChem (CID 143472691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).