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

C186H311N3O8S2 — CID 157267145

IUPAC1,3-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccccc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H8O.C10H8.2C9H7N.C9H18.C9H12.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6O2.C5H5N.C4H4O.C4H4S.12C4H10.14C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-4-5-3-1;12*1-4(2)3;14*1-2/h1-8H;1-8H;2*1-7H;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4H,5H2;1-5H;2*1-4H;12*4H,1-3H3;14*1-2H3
InChIKeyAYCVPZQROVUOGB-UHFFFAOYSA-N
MW2781.68 g/mol
LogP65.18
Rot. Bonds2

About 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

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 (PubChem CID 157267145) has the molecular formula C186H311N3O8S2 and a molecular weight of 2781.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID157267145
Molecular FormulaC186H311N3O8S2
Molecular Weight2781.68 g/mol
Exact Mass2779.35
IUPAC Name1,3-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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccccc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H8O.C10H8.2C9H7N.C9H18.C9H12.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6O2.C5H5N.C4H4O.C4H4S.12C4H10.14C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-4-5-3-1;12*1-4(2)3;14*1-2/h1-8H;1-8H;2*1-7H;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4H,5H2;1-5H;2*1-4H;12*4H,1-3H3;14*1-2H3
InChIKeyAYCVPZQROVUOGB-UHFFFAOYSA-N
XLogP65.18
TPSA124.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002781.68
LogP ≤ 565.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

CID 157049770
CID 157049770
1-Azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;9-butylcarbazole;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;bis(9-ethylcarbazole);9-methylcarbazole;phenoxathiine;9-propylcarbazole;thianthrene
CID 157090658
Benzene;2,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethylfuran;2,5-dimethylpyrazine;2,5-dimethylpyridine;2,5-dimethylthieno[3,2-b]furan;2,5-dimethylthieno[3,2-b]thiophene;2,5-dimethylthiophene;ethane;2-methyl-1-benzofuran;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methylpyridine
CID 157125569
bis(tert-butylbenzene);bis(7-tert-butyl-1-benzothiophene);tert-butyl-[(4E)-4-[3-[4-(N-tert-butylanilino)-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-phenylazanium;bis(2-tert-butylfuran);bis(4-tert-butylisoquinoline);bis(1-tert-butylnaphthalene);1-tert-butyl-2-phenylbenzene;bis(8-tert-butylquinoline);2-tert-butylthiophene
CID 157165499
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
1-benzothiophene;dibenzofuran;dibenzothiophene;N,N-diphenylaniline;ethane;9-methylcarbazole;pyridine;toluene
CID 157212645
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
2,3-Ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline
CID 157261515
17,23-dinaphthalen-2-yl-18,22-diphenyl-6,34-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.024,36.027,35.028,33]hexatriaconta-1(21),2,4(16),5(13),7,9,11,14,17,19,22,24(36),25,27(35),28,30,32-heptadecaene;N,N-diphenyl-4-[19-[4-(N-phenylanilino)phenyl]-6,26-dithiaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaen-13-yl]aniline;7-(14,18-diphenyl-19-quinolin-7-yl-6,26-dithiaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(17),2,4(12),5(9),7,10,13,15,18,20(28),21,23(27),24-tridecaen-13-yl)quinoline;7-(19-quinolin-7-yl-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaen-13-yl)quinoline
CID 157318870
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine
CID 157343732
5-Propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157346048
CID 157367803
CID 157367803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccccc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 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?
The InChIKey is AYCVPZQROVUOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C10H8.2C9H7N.C9H18.C9H12.C8H8O2.C8H8O.C8H6O.C8H6S.C7H6O2.C5H5N.C4H4O.C4H4S.12C4H10.14C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;2*1-2-4-5-3-1;12*1-4(2)3;14*1-2/h1-8H;1-8H;2*1-7H;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4H,5H2;1-5H;2*1-4H;12*4H,1-3H3;14*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2781.68 g/mol, XLogP of 65.18, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157267145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).