1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane

C140H246N12 — CID 157206775

IUPAC1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane
SMILESCC(C)(C)CC(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/3C15H24.C14H22.6C12H22N2.C9H20/c3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6/h3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H2,1-6H3
InChIKeyARLGWVFFGJJWDS-UHFFFAOYSA-N
MW2097.59 g/mol
LogP39.61
Rot. Bonds

About 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane

1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane (PubChem CID 157206775) has the molecular formula C140H246N12 and a molecular weight of 2097.59 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane
PubChem CID157206775
Molecular FormulaC140H246N12
Molecular Weight2097.59 g/mol
Exact Mass2095.96
IUPAC Name1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane
SMILESCC(C)(C)CC(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/3C15H24.C14H22.6C12H22N2.C9H20/c3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6/h3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H2,1-6H3
InChIKeyARLGWVFFGJJWDS-UHFFFAOYSA-N
XLogP39.61
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.59
LogP ≤ 539.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane?
The IUPAC name of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane (CID 157206775) is 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane.
What is the SMILES notation for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane?
The canonical SMILES for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane is CC(C)(C)CC(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.
What is the InChIKey of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane?
The InChIKey is ARLGWVFFGJJWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H24.C14H22.6C12H22N2.C9H20/c3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6/h3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H2,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane?
1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane has a molecular weight of 2097.59 g/mol, XLogP of 39.61, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane is sourced from PubChem (CID 157206775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).