1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)

C73H136N4O3 — CID 158272653

IUPAC1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)
SMILESCC(C)(C)C1CCOCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C
InChIInChI=1S/C14H22.C13H26O.2C12H24O.2C11H20N2/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;2*1-11(2,3)9-7-13-8-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-10H,1-6H3;10-11H,7-9H2,1-6H3;2*9-10H,7-8H2,1-6H3;2*7H,1-6H3,(H,12,13)
InChIKeyGJFPZPCZOYIMSE-UHFFFAOYSA-N
MW1117.92 g/mol
LogP20.70
Rot. Bonds

About 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)

1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole) (PubChem CID 158272653) has the molecular formula C73H136N4O3 and a molecular weight of 1117.92 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole).

Molecular Properties

Compound Name1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)
PubChem CID158272653
Molecular FormulaC73H136N4O3
Molecular Weight1117.92 g/mol
Exact Mass1117.06
IUPAC Name1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)
SMILESCC(C)(C)C1CCOCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C
InChIInChI=1S/C14H22.C13H26O.2C12H24O.2C11H20N2/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;2*1-11(2,3)9-7-13-8-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-10H,1-6H3;10-11H,7-9H2,1-6H3;2*9-10H,7-8H2,1-6H3;2*7H,1-6H3,(H,12,13)
InChIKeyGJFPZPCZOYIMSE-UHFFFAOYSA-N
XLogP20.70
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.92
LogP ≤ 520.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 122695042
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CID 137491744
CID 175472927
CID 175472927
5-tert-butyl-4-methyl-1H-indazole
CID 134492253
(2-tert-butylphenyl)-(oxan-4-yl)methanamine
CID 115856077
1-(4-tert-butyl-1H-pyrazol-5-yl)piperidine
CID 58477491
2-(2-tert-butylphenoxy)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 104748356
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
2-(2-tert-butylphenoxy)-1-(oxolan-3-yl)ethanamine
CID 104748355
1-(2-chlorophenyl)-1-(oxolan-3-yl)ethanol
CID 63563409
4,8-ditert-butyl-3,4-dihydro-1H-isochromene
CID 140913670
5-[2-(2-ethoxyphenyl)propan-2-yl]-N-[(3R)-oxolan-3-yl]-1H-pyrazolo[4,5-b]pyridin-7-amine
CID 155225713

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)?
The IUPAC name of 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole) (CID 158272653) is 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole).
What is the SMILES notation for 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)?
The canonical SMILES for 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole) is CC(C)(C)C1CCOCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)C1COCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)?
The InChIKey is GJFPZPCZOYIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C13H26O.2C12H24O.2C11H20N2/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;2*1-11(2,3)9-7-13-8-10(9)12(4,5)6;2*1-10(2,3)8-7-12-13-9(8)11(4,5)6/h7-10H,1-6H3;10-11H,7-9H2,1-6H3;2*9-10H,7-8H2,1-6H3;2*7H,1-6H3,(H,12,13).
What are the key properties of 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole)?
1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole) has a molecular weight of 1117.92 g/mol, XLogP of 20.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;3,4-ditert-butyloxane;bis(3,4-ditert-butyloxolane);bis(4,5-ditert-butyl-1H-pyrazole) is sourced from PubChem (CID 158272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).