benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene

C107H203NO6S — CID 158754093

IUPACbenzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C(=O)C(C)(C)C)c1ccccc1.CC(C)(C)C(=O)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCC(C)(C)C.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C13H18O.C12H16O.C11H16.3C6H12O.C6H6.C6H14.C5H5N.C4H4O.C4H4S.14C2H6/c1-10(12(14)13(2,3)4)11-8-6-5-7-9-11;1-12(2,3)11(13)9-10-7-5-4-6-8-10;1-11(2,3)9-10-7-5-4-6-8-10;3*1-5(7)6(2,3)4;1-2-4-6-5-3-1;1-5-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;14*1-2/h5-10H,1-4H3;4-8H,9H2,1-3H3;4-8H,9H2,1-3H3;3*1-4H3;1-6H;5H2,1-4H3;1-5H;2*1-4H;14*1-2H3
InChIKeyINVOPTXTNVYQBF-UHFFFAOYSA-N
MW1631.87 g/mol
LogP36.99
Rot. Bonds5

About benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene

benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene (PubChem CID 158754093) has the molecular formula C107H203NO6S and a molecular weight of 1631.87 g/mol. Its IUPAC name is benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene.

Molecular Properties

Compound Namebenzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene
PubChem CID158754093
Molecular FormulaC107H203NO6S
Molecular Weight1631.87 g/mol
Exact Mass1630.53
IUPAC Namebenzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C(=O)C(C)(C)C)c1ccccc1.CC(C)(C)C(=O)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCC(C)(C)C.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C13H18O.C12H16O.C11H16.3C6H12O.C6H6.C6H14.C5H5N.C4H4O.C4H4S.14C2H6/c1-10(12(14)13(2,3)4)11-8-6-5-7-9-11;1-12(2,3)11(13)9-10-7-5-4-6-8-10;1-11(2,3)9-10-7-5-4-6-8-10;3*1-5(7)6(2,3)4;1-2-4-6-5-3-1;1-5-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;14*1-2/h5-10H,1-4H3;4-8H,9H2,1-3H3;4-8H,9H2,1-3H3;3*1-4H3;1-6H;5H2,1-4H3;1-5H;2*1-4H;14*1-2H3
InChIKeyINVOPTXTNVYQBF-UHFFFAOYSA-N
XLogP36.99
TPSA111.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.87
LogP ≤ 536.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-(furan-2-yl)methanone
CID 118911854
4-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312
4-(2-Fluoropyridin-3-yl)-5-[(2-methylfuran-3-yl)thio]thiophene-2-carbaldehyde
CID 86631604
4-[2-(4-Fluorophenyl)-5-(furan-2-ylmethyl)thiophen-3-yl]pyridine
CID 118903778
1-[5-(4-Fluorophenyl)-2-(furan-2-yl)-4-pyridin-4-ylthiophen-3-yl]-3-phenylpropan-1-ol
CID 118911860
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
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-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
Phenylfurylthieno[2,3-b]pyridyl-methane
CID 129874477
[6-Methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 15432347

Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene?
The IUPAC name of benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene (CID 158754093) is benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene.
What is the SMILES notation for benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene?
The canonical SMILES for benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(=O)C(C)(C)C.CC(C(=O)C(C)(C)C)c1ccccc1.CC(C)(C)C(=O)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCC(C)(C)C.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene?
The InChIKey is INVOPTXTNVYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C12H16O.C11H16.3C6H12O.C6H6.C6H14.C5H5N.C4H4O.C4H4S.14C2H6/c1-10(12(14)13(2,3)4)11-8-6-5-7-9-11;1-12(2,3)11(13)9-10-7-5-4-6-8-10;1-11(2,3)9-10-7-5-4-6-8-10;3*1-5(7)6(2,3)4;1-2-4-6-5-3-1;1-5-6(2,3)4;1-2-4-6-5-3-1;2*1-2-4-5-3-1;14*1-2/h5-10H,1-4H3;4-8H,9H2,1-3H3;4-8H,9H2,1-3H3;3*1-4H3;1-6H;5H2,1-4H3;1-5H;2*1-4H;14*1-2H3.
What are the key properties of benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene?
benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene has a molecular weight of 1631.87 g/mol, XLogP of 36.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylbutane;tris(3,3-dimethylbutan-2-one);3,3-dimethyl-1-phenylbutan-2-one;2,2-dimethyl-4-phenylpentan-3-one;2,2-dimethylpropylbenzene;ethane;furan;pyridine;thiophene is sourced from PubChem (CID 158754093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).