1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene

C62H102 — CID 159661376

About 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene

1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene (PubChem CID 159661376) has the molecular formula C62H102 and a molecular weight of 847.50 g/mol. Its IUPAC name is 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene.

Molecular Properties

• Compound Name: 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene
• PubChem CID: 159661376
• Molecular Formula: C62H102
• Molecular Weight: 847.50 g/mol
• Exact Mass: 846.80
• IUPAC Name: 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene
• SMILES: CC(C)(C)C(C)(C)c1ccc(C(C)(C)C(C)(C)C)cc1.CC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C21H40.C21H28.C20H34/c2*1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-17(2,3)19(7,8)15-11-13-16(14-12-15)20(9,10)18(4,5)6/h16-19H,7-15H2,1-6H3;7-14H,15H2,1-6H3;11-14H,1-10H3
• InChIKey: MSVUUKPKQIQZHU-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.50
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene?

The IUPAC name of 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene (CID 159661376) is 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene.

What is the SMILES notation for 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene?

The canonical SMILES for 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene is CC(C)(C)C(C)(C)c1ccc(C(C)(C)C(C)(C)C)cc1.CC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene?

The InChIKey is MSVUUKPKQIQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40.C21H28.C20H34/c2*1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-17(2,3)19(7,8)15-11-13-16(14-12-15)20(9,10)18(4,5)6/h16-19H,7-15H2,1-6H3;7-14H,15H2,1-6H3;11-14H,1-10H3.

What are the key properties of 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene?

1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene has a molecular weight of 847.50 g/mol, XLogP of 19.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(2,3,3-trimethylbutan-2-yl)benzene;1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane;1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene is sourced from PubChem (CID 159661376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).