1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene

C87H136 — CID 165049593

About 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene

1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene (PubChem CID 165049593) has the molecular formula C87H136 and a molecular weight of 1189.09 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene.

Molecular Properties

• Compound Name: 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene
• PubChem CID: 165049593
• Molecular Formula: C87H136
• Molecular Weight: 1189.09 g/mol
• Exact Mass: 1188.11
• IUPAC Name: 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene
• SMILES: CC(C)(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C2CCCC2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.[2H]C(C)(C)c1ccc(C(C)(C)C)cc1.[2H]C([2H])([2H])C([2H])(c1ccc(C(C)(C)C)cc1)C([2H])([2H])C
• InChI: InChI=1S/C18H30.C15H22.2C14H22.2C13H20/c1-16(2,3)13-10-11-14(17(4,5)6)15(12-13)18(7,8)9;1-15(2,3)14-10-8-13(9-11-14)12-6-4-5-7-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-10(2)11-6-8-12(9-7-11)13(3,4)5/h10-12H,1-9H3;8-12H,4-7H2,1-3H3;7-10H,1-6H3;7-11H,6H2,1-5H3;2*6-10H,1-5H3/i;;;2D3,6D2,11D;10D
• InChIKey: PLIQGCVLWSUHII-UHBHUCJESA-N
• XLogP: 27.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.09
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene?

The IUPAC name of 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene (CID 165049593) is 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene.

What is the SMILES notation for 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene?

The canonical SMILES for 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene is CC(C)(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C2CCCC2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.[2H]C(C)(C)c1ccc(C(C)(C)C)cc1.[2H]C([2H])([2H])C([2H])(c1ccc(C(C)(C)C)cc1)C([2H])([2H])C.

What is the InChIKey of 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene?

The InChIKey is PLIQGCVLWSUHII-UHBHUCJESA-N. The full InChI is InChI=1S/C18H30.C15H22.2C14H22.2C13H20/c1-16(2,3)13-10-11-14(17(4,5)6)15(12-13)18(7,8)9;1-15(2,3)14-10-8-13(9-11-14)12-6-4-5-7-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;2*1-10(2)11-6-8-12(9-7-11)13(3,4)5/h10-12H,1-9H3;8-12H,4-7H2,1-3H3;7-10H,1-6H3;7-11H,6H2,1-5H3;2*6-10H,1-5H3/i;;;2D3,6D2,11D;10D;.

What are the key properties of 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene?

1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene has a molecular weight of 1189.09 g/mol, XLogP of 27.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-cyclopentylbenzene;1-tert-butyl-4-(2-deuteriopropan-2-yl)benzene;1-tert-butyl-4-(1,1,1,2,3,3-hexadeuteriobutan-2-yl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1,4-ditert-butylbenzene;1,2,4-tritert-butylbenzene is sourced from PubChem (CID 165049593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).