tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine

C36H61NO — CID 157254931

IUPACtert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1
InChIInChI=1S/C10H14.C7H14.C5H5N.2C5H12.C4H4O/c1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-5-6;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-5H;2*1-4H3;1-4H
InChIKeyAWTVVQFAJHKJIU-UHFFFAOYSA-N
MW523.89 g/mol
LogP11.89
Rot. Bonds

About tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine

tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine (PubChem CID 157254931) has the molecular formula C36H61NO and a molecular weight of 523.89 g/mol. Its IUPAC name is tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine.

Molecular Properties

Compound Nametert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine
PubChem CID157254931
Molecular FormulaC36H61NO
Molecular Weight523.89 g/mol
Exact Mass523.48
IUPAC Nametert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1
InChIInChI=1S/C10H14.C7H14.C5H5N.2C5H12.C4H4O/c1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-5-6;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-5H;2*1-4H3;1-4H
InChIKeyAWTVVQFAJHKJIU-UHFFFAOYSA-N
XLogP11.89
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butylbenzene;pentakis(2,2-dimethylpropane);furan;tetrakis(2-methylpropane);1-oxidopyridin-1-ium;pyridine;thiophene
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furan;pyridine;toluene
CID 20561534
tert-butylbenzene;ethane;methane;2-methylpropane;pyridine
CID 162015945
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CID 174393348
1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
CID 159904368
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;2,2-dimethylpropane;1,2-oxazole
CID 158282255
1,4-oxazonine;hydrochloride
CID 155696753
tert-butylbenzene;tert-butylcyclopentane;2,2-dimethylpropane;1H-indene
CID 162275147
CID 171375456
CID 171375456
(1R)-1-cyclopropyl-1-pyridin-4-ylethanol
CID 124746902

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine?
The IUPAC name of tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine (CID 157254931) is tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine.
What is the SMILES notation for tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine?
The canonical SMILES for tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CC1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1.
What is the InChIKey of tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine?
The InChIKey is AWTVVQFAJHKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H14.C5H5N.2C5H12.C4H4O/c1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-5-6;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-5H;2*1-4H3;1-4H.
What are the key properties of tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine?
tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine has a molecular weight of 523.89 g/mol, XLogP of 11.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;tert-butylcyclopropane;bis(2,2-dimethylpropane);furan;pyridine is sourced from PubChem (CID 157254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).