3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene

C95H142N2O2S — CID 162203563

IUPAC3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene
SMILESCC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccccc1.CC(C)c1ccsc1.CCCCC(C)C.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H18.3C11H16.C10H13NO.C9H13N.C9H12.C8H12O.C7H10S.C7H16/c1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-9(2)8-11-6-4-10(3)5-7-11;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-4-5-9-6-7;1-6(2)7-3-4-8-5-7;1-4-5-6-7(2)3/h4-8H,9-10H2,1-3H3;2*4-7,9H,8H2,1-3H3;4-8H,9H2,1-3H3;3-7H,1-2H3,(H2,11,12);4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3
InChIKeyZRWZNOPYGHZBRR-UHFFFAOYSA-N
MW1376.26 g/mol
LogP28.71
Rot. Bonds14

About 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene

3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene (PubChem CID 162203563) has the molecular formula C95H142N2O2S and a molecular weight of 1376.26 g/mol. Its IUPAC name is 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene.

Molecular Properties

Compound Name3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene
PubChem CID162203563
Molecular FormulaC95H142N2O2S
Molecular Weight1376.26 g/mol
Exact Mass1375.08
IUPAC Name3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene
SMILESCC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccccc1.CC(C)c1ccsc1.CCCCC(C)C.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H18.3C11H16.C10H13NO.C9H13N.C9H12.C8H12O.C7H10S.C7H16/c1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-9(2)8-11-6-4-10(3)5-7-11;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-4-5-9-6-7;1-6(2)7-3-4-8-5-7;1-4-5-6-7(2)3/h4-8H,9-10H2,1-3H3;2*4-7,9H,8H2,1-3H3;4-8H,9H2,1-3H3;3-7H,1-2H3,(H2,11,12);4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3
InChIKeyZRWZNOPYGHZBRR-UHFFFAOYSA-N
XLogP28.71
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.26
LogP ≤ 528.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene with MolForge

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Related Compounds

4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;methoxymethane;2-methyl-2-(trifluoromethoxy)propane
CID 157551983
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;N,N-ditert-butylacetamide;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;2-methyl-2-(trifluoromethoxy)propane
CID 158644015
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butylbenzonitrile;tert-butylcyclopropane;1-tert-butyl-3-fluorobenzene;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;4-tert-butylpyridine;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethyl)benzene;2,2-dimethylbutane;3,3-dimethylbut-1-ene;2,2-dimethylpentane;(Z)-4,4-dimethylpent-2-ene;ethane;2-methyl-2-(trifluoromethoxy)propane
CID 159883637
4-[3-(5-methylsulfanyl-2-phenylmethoxyphenyl)thiophen-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 9829237
4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 18718150
4-[4-(2-phenylmethoxyphenyl)thiophen-3-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 18718151
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[7-(9H-fluoren-9-yl)-2-(furan-2-yl)-8-methyl-3-thiophen-2-ylnaphthalen-1-yl]pyridine
CID 53850286
3-[4-(furan-3-yl)phenyl]-4-hydroxy-5-pyridin-3-yl-7H-thieno[2,3-b]pyridin-6-one
CID 54747107
3-[6-(3-Furyl)benzo[b]thiophen-3-yl]pyridine hydrochloride
CID 69950886
3-[6-(Furan-3-yl)-1-benzothiophen-3-yl]pyridine
CID 69950887
N-(1-amino-3-phenylpropan-2-yl)-4-[(E)-2-amino-1-pyridin-3-ylethenyl]-5-(furan-3-yl)thiophene-2-carboxamide
CID 70315761

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene?
The IUPAC name of 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene (CID 162203563) is 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene.
What is the SMILES notation for 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene?
The canonical SMILES for 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene is CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccoc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccccc1.CC(C)c1ccsc1.CCCCC(C)C.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene?
The InChIKey is ZRWZNOPYGHZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.3C11H16.C10H13NO.C9H13N.C9H12.C8H12O.C7H10S.C7H16/c1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-9(2)8-11-6-4-10(3)5-7-11;1-11(2,3)9-10-7-5-4-6-8-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-9(2,3)8-5-4-6-10-7-8;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-4-5-9-6-7;1-6(2)7-3-4-8-5-7;1-4-5-6-7(2)3/h4-8H,9-10H2,1-3H3;2*4-7,9H,8H2,1-3H3;4-8H,9H2,1-3H3;3-7H,1-2H3,(H2,11,12);4-7H,1-3H3;3-8H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene?
3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene has a molecular weight of 1376.26 g/mol, XLogP of 28.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylfuran;3-tert-butylpyridine;cumene;3,3-dimethylbutylbenzene;2,2-dimethylpropylbenzene;2-methylhexane;bis(1-methyl-4-(2-methylpropyl)benzene);4-propan-2-ylbenzamide;3-propan-2-ylthiophene is sourced from PubChem (CID 162203563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).