benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline

C132H182N6O3S2 — CID 159279616

IUPACbenzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H8.4C9H7N.C8H8O2.C8H6O.C8H6S.C7H5NS.C6H6.C5H5N.11C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;11*1-4(2)3/h1-8H;4*1-7H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H;11*4H,1-3H3
InChIKeyKYTBMTFXRLIMJQ-UHFFFAOYSA-N
MW1965.08 g/mol
LogP41.92
Rot. Bonds

About benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline

benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline (PubChem CID 159279616) has the molecular formula C132H182N6O3S2 and a molecular weight of 1965.08 g/mol. Its IUPAC name is benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline.

Molecular Properties

Compound Namebenzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline
PubChem CID159279616
Molecular FormulaC132H182N6O3S2
Molecular Weight1965.08 g/mol
Exact Mass1963.37
IUPAC Namebenzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H8.4C9H7N.C8H8O2.C8H6O.C8H6S.C7H5NS.C6H6.C5H5N.11C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;11*1-4(2)3/h1-8H;4*1-7H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H;11*4H,1-3H3
InChIKeyKYTBMTFXRLIMJQ-UHFFFAOYSA-N
XLogP41.92
TPSA108.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.08
LogP ≤ 541.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline with MolForge

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Related Compounds

6-(3-Tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)-4-methylthieno[2,3-f]isoquinoline;6-(3-tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)-2-methylfuro[2,3-f]isoquinoline;9-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline
CID 161324597
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
1-(4-Methyl-3,4-dihydrodibenzofuran-1-yl)-6-[4-[4-(3-methyl-2,6-dipyridin-2-yl-2,3-dihydropyridin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 146489169
1,3-Benzodioxole;1-benzofuran;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;tetrakis(2-methylpropane)
CID 157052254
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
benzene;bis(1,1'-biphenyl);9H-carbazole;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;fluoren-9-one;methane;molecular hydrogen;naphthalene;propane;heptakis(pyridine);quinoline;toluene
CID 157078199
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);methane;naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157192796
2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline
CID 157245666
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145
anthracene;benzene;2-benzothiophene;2,3-dihydrothieno[3,4-b][1,4]dioxine;furan;1H-indene;naphthalene;phenanthrene;pyridine;quinoline;quinoxaline;selenophene;1,3-thiazole;thiophene
CID 157443293
9-methylcarbazole;4-methyldibenzofuran;bis(4-methyldibenzothiophene);2-methylfuran;1-methylnaphthalene;bis(N-methyl-N-phenylaniline);1-methyl-3-phenylbenzene;3-(3-methylphenyl)pyridine;3-methylpyridine;4-methylpyridine;2-methyl-6-pyridin-3-ylpyridine;toluene
CID 157621377

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline?
The IUPAC name of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline (CID 159279616) is benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline.
What is the SMILES notation for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline?
The canonical SMILES for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline?
The InChIKey is KYTBMTFXRLIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.4C9H7N.C8H8O2.C8H6O.C8H6S.C7H5NS.C6H6.C5H5N.11C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;11*1-4(2)3/h1-8H;4*1-7H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H;11*4H,1-3H3.
What are the key properties of benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline?
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline has a molecular weight of 1965.08 g/mol, XLogP of 41.92, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;isoquinoline;undecakis(2-methylpropane);naphthalene;pyridine;quinoline is sourced from PubChem (CID 159279616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).