1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene

C116H177N3O3S3 — CID 161162913

IUPAC1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene
SMILESC1=CCC=C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/2C8H7N.2C8H6O.2C8H6S.C5H5N.C5H6.10C5H12.C4H4O.C4H4S/c1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-5(2,3)4;2*1-2-4-5-3-1/h2*1-6,9H;4*1-6H;1-5H;1-4H,5H2;10*1-4H3;2*1-4H
InChIKeyUQDSCHOZGIWJLV-UHFFFAOYSA-N
MW1757.91 g/mol
LogP41.14
Rot. Bonds

About 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene

1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene (PubChem CID 161162913) has the molecular formula C116H177N3O3S3 and a molecular weight of 1757.91 g/mol. Its IUPAC name is 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene.

Molecular Properties

Compound Name1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene
PubChem CID161162913
Molecular FormulaC116H177N3O3S3
Molecular Weight1757.91 g/mol
Exact Mass1756.30
IUPAC Name1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene
SMILESC1=CCC=C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/2C8H7N.2C8H6O.2C8H6S.C5H5N.C5H6.10C5H12.C4H4O.C4H4S/c1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-5(2,3)4;2*1-2-4-5-3-1/h2*1-6,9H;4*1-6H;1-5H;1-4H,5H2;10*1-4H3;2*1-4H
InChIKeyUQDSCHOZGIWJLV-UHFFFAOYSA-N
XLogP41.14
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001757.91
LogP ≤ 541.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene with MolForge

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Related Compounds

acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
CID 157481177
cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
Bis(1-benzofuran-3-yl)-(1,1-difluoroethyl)phosphane;bis(1-benzothiophen-3-yl)-(1,1-difluoroethyl)phosphane;1,1-difluoroethyl-bis(furan-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylindol-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylpyrrol-3-yl)phosphane;1,1-difluoroethyl-di(thiophen-3-yl)phosphane
CID 167631421
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-(2-propan-2-yloxyphenyl)sulfanyl-1H-indole;8-[5-(4-propan-2-yloxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine;hydrobromide
CID 88351401
6-(4-Dibenzofuran-1-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 89850164
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene?
The IUPAC name of 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene (CID 161162913) is 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene.
What is the SMILES notation for 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene?
The canonical SMILES for 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene is C1=CCC=C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2[nH]ccc2c1.c1ccc2c[nH]cc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene?
The InChIKey is UQDSCHOZGIWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N.2C8H6O.2C8H6S.C5H5N.C5H6.10C5H12.C4H4O.C4H4S/c1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-5(2,3)4;2*1-2-4-5-3-1/h2*1-6,9H;4*1-6H;1-5H;1-4H,5H2;10*1-4H3;2*1-4H.
What are the key properties of 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene?
1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene has a molecular weight of 1757.91 g/mol, XLogP of 41.14, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;decakis(2,2-dimethylpropane);furan;1H-indole;2H-isoindole;pyridine;thiophene is sourced from PubChem (CID 161162913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).