1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline

C143H228N4O6S — CID 158340525

IUPAC1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
SMILESCC.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)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C11H12O2.C10H8.C9H7N.C9H11N.C9H7N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-6-10-8-4-3-7-9(10)5-1;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;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-8H;1-7H;1-4,10H,5-7H2;1-7H;1-6,9H;1-4H,5-6H2;2*1-6H;1-4H,5H2;9*4H,1-3H3;10*1-2H3
InChIKeyGRCKSZXDBOMBFN-UHFFFAOYSA-N
MW2131.49 g/mol
LogP46.96
Rot. Bonds1

About 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline

1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline (PubChem CID 158340525) has the molecular formula C143H228N4O6S and a molecular weight of 2131.49 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
PubChem CID158340525
Molecular FormulaC143H228N4O6S
Molecular Weight2131.49 g/mol
Exact Mass2129.74
IUPAC Name1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
SMILESCC.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)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C11H12O2.C10H8.C9H7N.C9H11N.C9H7N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-6-10-8-4-3-7-9(10)5-1;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;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-8H;1-7H;1-4,10H,5-7H2;1-7H;1-6,9H;1-4H,5-6H2;2*1-6H;1-4H,5H2;9*4H,1-3H3;10*1-2H3
InChIKeyGRCKSZXDBOMBFN-UHFFFAOYSA-N
XLogP46.96
TPSA120.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002131.49
LogP ≤ 546.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
CID 158087539
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
CID 141220279
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-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
CID 157099183
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 157124936
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
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline
CID 157209144
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
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline (CID 158340525) is 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline is 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)C1OC(=O)c2ccccc21.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GRCKSZXDBOMBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H8.C9H7N.C9H11N.C9H7N.C8H7N.C8H8O.C8H6O.C8H6S.C7H6O2.9C4H10.10C2H6/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-2-6-10-8-4-3-7-9(10)5-1;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;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9*1-4(2)3;10*1-2/h3-7,10H,1-2H3;1-8H;1-7H;1-4,10H,5-7H2;1-7H;1-6,9H;1-4H,5-6H2;2*1-6H;1-4H,5H2;9*4H,1-3H3;10*1-2H3.
What are the key properties of 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline?
1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 2131.49 g/mol, XLogP of 46.96, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158340525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).