anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane

C172H275F3N8O4S — CID 158668163

IUPACanisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(F)(F)F.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.COC.COc1ccccc1.CSc1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C10H8.5C10H14.C9H7N.2C8H6N2.C7H6O2.C7H8O.C7H8S.C5H5N.7C5H12.C4H4N2.C2H3F3.C2H6O.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;5*1-9(2)8-10-6-4-3-5-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1;7*1-4-5(2)3;1-2-5-4-6-3-1;1-2(3,4)5;1-3-2;9*1-2/h1-8H;5*3-7,9H,8H2,1-2H3;1-7H;2*1-6H;1-4H,5H2;2*2-6H,1H3;1-5H;7*5H,4H2,1-3H3;1-4H;1H3;1-2H3;9*1-2H3
InChIKeyIDPSQUBQCSKOKR-UHFFFAOYSA-N
MW2608.20 g/mol
LogP55.27
Rot. Bonds19

About anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane

anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane (PubChem CID 158668163) has the molecular formula C172H275F3N8O4S and a molecular weight of 2608.20 g/mol. Its IUPAC name is anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameanisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane
PubChem CID158668163
Molecular FormulaC172H275F3N8O4S
Molecular Weight2608.20 g/mol
Exact Mass2606.12
IUPAC Nameanisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(F)(F)F.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.COC.COc1ccccc1.CSc1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C10H8.5C10H14.C9H7N.2C8H6N2.C7H6O2.C7H8O.C7H8S.C5H5N.7C5H12.C4H4N2.C2H3F3.C2H6O.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;5*1-9(2)8-10-6-4-3-5-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1;7*1-4-5(2)3;1-2-5-4-6-3-1;1-2(3,4)5;1-3-2;9*1-2/h1-8H;5*3-7,9H,8H2,1-2H3;1-7H;2*1-6H;1-4H,5H2;2*2-6H,1H3;1-5H;7*5H,4H2,1-3H3;1-4H;1H3;1-2H3;9*1-2H3
InChIKeyIDPSQUBQCSKOKR-UHFFFAOYSA-N
XLogP55.27
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002608.20
LogP ≤ 555.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane with MolForge

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Related Compounds

7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine
CID 143177799
1,3-Benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)
CID 159558437
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;quinazoline;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157265863
3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157656734
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157788120
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 158010264
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158162750
6H-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ide;1H-isoquinolin-1-ide;3H-isoquinolin-3-ide;1H-2,7-naphthyridin-1-ide;2H-1,5-naphthyridin-2-ide;2H-1,6-naphthyridin-2-ide;2H-1,7-naphthyridin-2-ide;2H-1,8-naphthyridin-2-ide;3H-2,6-naphthyridin-3-ide;propane;bis(2H-pyrido[3,4-d]pyrimidin-2-ide);2H-pyrido[4,3-d]pyrimidin-2-ide;4H-pyrido[4,3-d]pyrimidin-4-ide;6H-pyrido[3,2-d]pyrimidin-6-ide;2H-quinazolin-2-ide;4H-quinazolin-4-ide;2H-quinoxalin-2-ide;heptadecakis(yttrium)
CID 158529947
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 158558444
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;pyrido[3,4-b]pyrazine;pyrido[4,3-d]pyrimidine;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 158789958
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;2,6-naphthyridine;pyrido[3,4-b]pyrazine;pyrido[4,3-d]pyrimidine;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 159210201
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 159388743

Frequently Asked Questions

What is the IUPAC name of anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane?
The IUPAC name of anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane (CID 158668163) is anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane.
What is the SMILES notation for anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane?
The canonical SMILES for anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CC(F)(F)F.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.COC.COc1ccccc1.CSc1ccccc1.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1cncnc1.
What is the InChIKey of anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane?
The InChIKey is IDPSQUBQCSKOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.5C10H14.C9H7N.2C8H6N2.C7H6O2.C7H8O.C7H8S.C5H5N.7C5H12.C4H4N2.C2H3F3.C2H6O.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;5*1-9(2)8-10-6-4-3-5-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1;7*1-4-5(2)3;1-2-5-4-6-3-1;1-2(3,4)5;1-3-2;9*1-2/h1-8H;5*3-7,9H,8H2,1-2H3;1-7H;2*1-6H;1-4H,5H2;2*2-6H,1H3;1-5H;7*5H,4H2,1-3H3;1-4H;1H3;1-2H3;9*1-2H3.
What are the key properties of anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane?
anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane has a molecular weight of 2608.20 g/mol, XLogP of 55.27, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane is sourced from PubChem (CID 158668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).