benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine

C154H203N9O4S3 — CID 161280033

IUPACbenzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine
SMILESC1=CCC(c2ccccc2)=C1.C1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Oc1cccc2cccnc12.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccco2)cc1.c1ccc(-c2cccs2)cc1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cncnc1.c1cnncn1
InChIInChI=1S/C12H10.C11H10.C10H8O.C10H8S.C10H8.C9H7NO.C9H8.C8H6O.C8H6S.C6H6.C5H5N.C5H6.2C4H4N2.C4H4O.C4H4S.C3H3N3.16C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-11;2*1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-6-10-8-4-3-7-9(10)5-1;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-2-5-6-3-4-1;16*1-2/h1-10H;1-8H,9H2;2*1-8H;1-8H;1-6,11H;1-6H,7H2;2*1-6H;1-6H;1-5H;1-4H,5H2;2*1-4H;2*1-4H;1-3H;16*1-2H3
InChIKeyVEYPUDVBDLQNHO-UHFFFAOYSA-N
MW2340.58 g/mol
LogP49.66
Rot. Bonds4

About benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine

benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine (PubChem CID 161280033) has the molecular formula C154H203N9O4S3 and a molecular weight of 2340.58 g/mol. Its IUPAC name is benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine.

Molecular Properties

Compound Namebenzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine
PubChem CID161280033
Molecular FormulaC154H203N9O4S3
Molecular Weight2340.58 g/mol
Exact Mass2338.51
IUPAC Namebenzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine
SMILESC1=CCC(c2ccccc2)=C1.C1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Oc1cccc2cccnc12.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccco2)cc1.c1ccc(-c2cccs2)cc1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cncnc1.c1cnncn1
InChIInChI=1S/C12H10.C11H10.C10H8O.C10H8S.C10H8.C9H7NO.C9H8.C8H6O.C8H6S.C6H6.C5H5N.C5H6.2C4H4N2.C4H4O.C4H4S.C3H3N3.16C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-11;2*1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-6-10-8-4-3-7-9(10)5-1;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-2-5-6-3-4-1;16*1-2/h1-10H;1-8H,9H2;2*1-8H;1-8H;1-6,11H;1-6H,7H2;2*1-6H;1-6H;1-5H;1-4H,5H2;2*1-4H;2*1-4H;1-3H;16*1-2H3
InChIKeyVEYPUDVBDLQNHO-UHFFFAOYSA-N
XLogP49.66
TPSA175.66 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002340.58
LogP ≤ 549.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine with MolForge

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Related Compounds

bis(1-benzofuran);1-benzothiophene;docosakis(2,2-dimethylpropane);furan;isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methylimidazole;1-methylindole;bis(1-methylpyrrole);1,3-oxazole;phthalazine;pyrazine;pyridazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157060136
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
acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
CID 157101211
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-tert-butyl-1-methyl-2,7a-dihydroindole;4H-chromene;2,3-dihydro-1,4-benzodioxine;henicosakis(2,2-dimethylpropane);1H-indene;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;naphthalene;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline
CID 157185452
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
1-benzyl-4-tert-butylpyrazole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-1H-indene;4-tert-butylisoquinoline;1-tert-butyl-4-methylcyclohexane;4-tert-butyl-1-(2-methylpropyl)pyrazole;3-tert-butyl-1-methylpyrrole;2-tert-butyl-4-methylthiophene;1-tert-butylpiperidine;5-tert-butylpyrimidine;tetrakis(2,2-dimethylpropane);furan;naphthalene;quinoline;thiophene
CID 157374476
Benzene;1,1'-biphenyl;2-phenyl-1-benzofuran;2-phenyl-1-benzothiophene;9-phenylcarbazole;2-phenyldibenzofuran;4-phenyldibenzofuran;2-phenyldibenzothiophene;3-phenylfuran;1-phenylnaphthalene;4-phenylpyridine;2-phenylpyrimidine;1-phenylpyrrole;3-phenylthiophene;2-phenyl-1,3,5-triazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;2-pyrimidin-2-ylpyrimidine;1,3,5-triazine;2-(1,3,5-triazin-2-yl)-1,3,5-triazine
CID 157499415
CID 157624846
CID 157624846
CID 157645781
CID 157645781
acridine;1-benzothiophene;1,3-benzoxazole;bis(cyclopenta-1,3-diene);furan;1H-indene;3H-indole;1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;bis(3H-pyrrole);5H-pyrrolo[2,3-d]pyrimidine;quinoxaline;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157857602
1-benzofuran;1-benzothiophene;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;ethane;1H-indene;3H-indole;1H-isoindole;nonakis(2-methylpropane);1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;bis(3H-pyrrolo[3,2-b]pyridine)
CID 157866403
acridine;1H-benzimidazole;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;9H-carbazole;1H-indazole;1H-indole;2H-isoindole;isoquinoline;phenanthridine;quinoline
CID 157887719

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine?
The IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine (CID 161280033) is benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine.
What is the SMILES notation for benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine?
The canonical SMILES for benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine is C1=CCC(c2ccccc2)=C1.C1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Oc1cccc2cccnc12.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccco2)cc1.c1ccc(-c2cccs2)cc1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cncnc1.c1cnncn1.
What is the InChIKey of benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine?
The InChIKey is VEYPUDVBDLQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C11H10.C10H8O.C10H8S.C10H8.C9H7NO.C9H8.C8H6O.C8H6S.C6H6.C5H5N.C5H6.2C4H4N2.C4H4O.C4H4S.C3H3N3.16C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-11;2*1-2-5-9(6-3-1)10-7-4-8-11-10;1-2-6-10-8-4-3-7-9(10)5-1;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-2-5-6-3-4-1;16*1-2/h1-10H;1-8H,9H2;2*1-8H;1-8H;1-6,11H;1-6H,7H2;2*1-6H;1-6H;1-5H;1-4H,5H2;2*1-4H;2*1-4H;1-3H;16*1-2H3.
What are the key properties of benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine?
benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine has a molecular weight of 2340.58 g/mol, XLogP of 49.66, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzofuran;1-benzothiophene;1,1'-biphenyl;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylbenzene;ethane;furan;1H-indene;naphthalene;2-phenylfuran;2-phenylthiophene;pyridine;bis(pyrimidine);quinolin-8-ol;thiophene;1,2,4-triazine is sourced from PubChem (CID 161280033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).