1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane

C95H166 — CID 159134726

IUPAC1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1c(C2CCCCC2)cccc1C1CCCCC1.CC(C)(C)c1cccc(C(C)(C)C)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)CC(C)(C)C
InChIInChI=1S/C22H34.C18H30.C14H24.C14H22.C10H20.C9H18.C8H18/c1-22(2,3)21-19(17-11-6-4-7-12-17)15-10-16-20(21)18-13-8-5-9-14-18;1-16(2,3)13-11-10-12-14(17(4,5)6)15(13)18(7,8)9;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-7(2)6-8(3,4)5/h10,15-18H,4-9,11-14H2,1-3H3;10-12H,1-9H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,6H2,1-5H3
InChIKeyKHIMQRKTOBMZHV-UHFFFAOYSA-N
MW1308.37 g/mol
LogP31.10
Rot. Bonds3

About 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane

1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane (PubChem CID 159134726) has the molecular formula C95H166 and a molecular weight of 1308.37 g/mol. Its IUPAC name is 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane.

Molecular Properties

Compound Name1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane
PubChem CID159134726
Molecular FormulaC95H166
Molecular Weight1308.37 g/mol
Exact Mass1307.30
IUPAC Name1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1c(C2CCCCC2)cccc1C1CCCCC1.CC(C)(C)c1cccc(C(C)(C)C)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)CC(C)(C)C
InChIInChI=1S/C22H34.C18H30.C14H24.C14H22.C10H20.C9H18.C8H18/c1-22(2,3)21-19(17-11-6-4-7-12-17)15-10-16-20(21)18-13-8-5-9-14-18;1-16(2,3)13-11-10-12-14(17(4,5)6)15(13)18(7,8)9;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-7(2)6-8(3,4)5/h10,15-18H,4-9,11-14H2,1-3H3;10-12H,1-9H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,6H2,1-5H3
InChIKeyKHIMQRKTOBMZHV-UHFFFAOYSA-N
XLogP31.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.37
LogP ≤ 531.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane?
The IUPAC name of 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane (CID 159134726) is 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane.
What is the SMILES notation for 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane?
The canonical SMILES for 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane is CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1c(C2CCCCC2)cccc1C1CCCCC1.CC(C)(C)c1cccc(C(C)(C)C)c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)CC(C)(C)C.
What is the InChIKey of 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane?
The InChIKey is KHIMQRKTOBMZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34.C18H30.C14H24.C14H22.C10H20.C9H18.C8H18/c1-22(2,3)21-19(17-11-6-4-7-12-17)15-10-16-20(21)18-13-8-5-9-14-18;1-16(2,3)13-11-10-12-14(17(4,5)6)15(13)18(7,8)9;1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-8;1-7(2)6-8(3,4)5/h10,15-18H,4-9,11-14H2,1-3H3;10-12H,1-9H3;10-12H,4-9H2,1-3H3;7-10H,1-6H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,6H2,1-5H3.
What are the key properties of 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane?
1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane has a molecular weight of 1308.37 g/mol, XLogP of 31.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dicyclohexylbenzene;1,2-ditert-butylbenzene;1,2,3-tritert-butylbenzene;2,2,4-trimethylpentane is sourced from PubChem (CID 159134726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).