benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene

C82H117N7O4S3 — CID 158123018

IUPACbenzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.COC.COC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccccc1.c1ccncc1.c1ccsc1.c1cscn1
InChIInChI=1S/3C9H9N.C9H8S.C7H6O2.C6H6.C5H5N.C4H4S.C3H4N2.C3H3NS.2C2H6O.7C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-3-2;7*1-2/h3*2-6,10H,1H3;2-6H,1H3;1-4H,5H2;1-6H;1-5H;1-4H;1-3H,(H,4,5);1-3H;2*1-2H3;7*1-2H3
InChIKeyFRVDBJWBNGFSCW-UHFFFAOYSA-N
MW1361.08 g/mol
LogP25.83
Rot. Bonds

About benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene

benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene (PubChem CID 158123018) has the molecular formula C82H117N7O4S3 and a molecular weight of 1361.08 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
PubChem CID158123018
Molecular FormulaC82H117N7O4S3
Molecular Weight1361.08 g/mol
Exact Mass1359.83
IUPAC Namebenzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.COC.COC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccccc1.c1ccncc1.c1ccsc1.c1cscn1
InChIInChI=1S/3C9H9N.C9H8S.C7H6O2.C6H6.C5H5N.C4H4S.C3H4N2.C3H3NS.2C2H6O.7C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-3-2;7*1-2/h3*2-6,10H,1H3;2-6H,1H3;1-4H,5H2;1-6H;1-5H;1-4H;1-3H,(H,4,5);1-3H;2*1-2H3;7*1-2H3
InChIKeyFRVDBJWBNGFSCW-UHFFFAOYSA-N
XLogP25.83
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.08
LogP ≤ 525.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene with MolForge

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Related Compounds

5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;4-(2,2-dimethylpropyl)-1H-indole;5-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157313630
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157418782
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157496255
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 158705814
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 158739923
1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 158815841
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
CID 158970307
1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine
CID 159105005
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene?
The IUPAC name of benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene (CID 158123018) is benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene?
The canonical SMILES for benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.COC.COC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccccc1.c1ccncc1.c1ccsc1.c1cscn1.
What is the InChIKey of benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene?
The InChIKey is FRVDBJWBNGFSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9N.C9H8S.C7H6O2.C6H6.C5H5N.C4H4S.C3H4N2.C3H3NS.2C2H6O.7C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-3-2;7*1-2/h3*2-6,10H,1H3;2-6H,1H3;1-4H,5H2;1-6H;1-5H;1-4H;1-3H,(H,4,5);1-3H;2*1-2H3;7*1-2H3.
What are the key properties of benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene?
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene has a molecular weight of 1361.08 g/mol, XLogP of 25.83, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 158123018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).