1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)

C77H122N10 — CID 158824456

IUPAC1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1
InChIInChI=1S/C13H21N.C13H20.C11H17N.4C10H16N2/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9/h7-9H,1-6H3;6-10H,1-5H3;5-9H,1-4H3;4*5-8H,1-4H3
InChIKeyIWGZPKBLWLDGLO-UHFFFAOYSA-N
MW1187.89 g/mol
LogP22.01
Rot. Bonds11

About 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)

1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) (PubChem CID 158824456) has the molecular formula C77H122N10 and a molecular weight of 1187.89 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine).

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)
PubChem CID158824456
Molecular FormulaC77H122N10
Molecular Weight1187.89 g/mol
Exact Mass1186.99
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1
InChIInChI=1S/C13H21N.C13H20.C11H17N.4C10H16N2/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9/h7-9H,1-6H3;6-10H,1-5H3;5-9H,1-4H3;4*5-8H,1-4H3
InChIKeyIWGZPKBLWLDGLO-UHFFFAOYSA-N
XLogP22.01
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.89
LogP ≤ 522.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) with MolForge

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Related Compounds

1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine);methane
CID 159588138
1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);ethane
CID 158024668
1,4-di(propan-2-yl)benzene;bis(2,5-di(propan-2-yl)pyrazine);3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);bis(3,6-di(propan-2-yl)-1,2,4-triazine);methane
CID 158648639
5-tert-butyl-2-propan-2-ylpyridine;3,6-di(propan-2-yl)pyridazine
CID 159952888
2-chloro-5-[2-(5-propan-2-yl-2-pyridinyl)propan-2-yl]pyridine
CID 166491535
5-(1,1-difluoroethyl)-2-propan-2-ylpyridine
CID 122532891
2,5-ditert-butylpyridine;propane
CID 158805083
5-(2-iodopropan-2-yl)-2-propan-2-ylpyridine
CID 177134609
2-(2-iodopropan-2-yl)-5-propan-2-ylpyridine
CID 138506536
2-(4,4-dimethylpentan-2-yl)-5-propan-2-ylpyridine
CID 157318275
ethane;2-(6-propan-2-yl-3-pyridinyl)propan-2-ol
CID 142544002
1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)pyrazole;3,6-di(propan-2-yl)pyridazine;bis(2,5-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyrimidine);2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;methane
CID 167613412

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) (CID 158824456) is 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine).
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) is CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nc1.CC(C)c1cnc(C(C)C)nc1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)?
The InChIKey is IWGZPKBLWLDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C13H20.C11H17N.4C10H16N2/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4;2*1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(8(3)4)12-11-9/h7-9H,1-6H3;6-10H,1-5H3;5-9H,1-4H3;4*5-8H,1-4H3.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine)?
1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) has a molecular weight of 1187.89 g/mol, XLogP of 22.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;2,5-ditert-butylpyridine;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;bis(2,5-di(propan-2-yl)pyrimidine) is sourced from PubChem (CID 158824456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).