buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene

C86H116N2OS — CID 159946040

IUPACbuta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene
SMILESC/C=C/C=C/C.C1=C(C2=CCCCC2)CCCC1.C1=CCC=C1.C1=CCCC=C1.C=C(C)C(=C)C.C=C/C=C/C.C=CC(=C)C.C=CC1=CCCCC1.C=CC=C.C=Cc1cccc2ccccc12.Cn1cccc1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H18.C12H10.C8H12.C6H8.2C6H10.C5H7N.C5H6.2C5H8.C4H5N.C4H4O.C4H4S.C4H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-5(2)6(3)4;1-3-5-6-4-2;1-6-4-2-3-5-6;1-2-4-5-3-1;1-4-5(2)3;1-3-5-4-2;3*1-2-4-5-3-1;1-3-4-2/h7,9H,1-6,8,10H2;2-9H,1H2;2,6H,1,3-5,7H2;1-4H,5-6H2;1,3H2,2,4H3;3-6H,1-2H3;2-5H,1H3;1-4H,5H2;4H,1-2H2,3H3;3-5H,1H2,2H3;1-5H;2*1-4H;3-4H,1-2H2/b;;;;;5-3+,6-4+;;;;5-4+;;;;
InChIKeyOBMQGQPKLYPSGW-NSJUMVLRSA-N
MW1225.95 g/mol
LogP27.74
Rot. Bonds8

About buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene

buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene (PubChem CID 159946040) has the molecular formula C86H116N2OS and a molecular weight of 1225.95 g/mol. Its IUPAC name is buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene.

Molecular Properties

Compound Namebuta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene
PubChem CID159946040
Molecular FormulaC86H116N2OS
Molecular Weight1225.95 g/mol
Exact Mass1224.88
IUPAC Namebuta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene
SMILESC/C=C/C=C/C.C1=C(C2=CCCCC2)CCCC1.C1=CCC=C1.C1=CCCC=C1.C=C(C)C(=C)C.C=C/C=C/C.C=CC(=C)C.C=CC1=CCCCC1.C=CC=C.C=Cc1cccc2ccccc12.Cn1cccc1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C12H18.C12H10.C8H12.C6H8.2C6H10.C5H7N.C5H6.2C5H8.C4H5N.C4H4O.C4H4S.C4H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-5(2)6(3)4;1-3-5-6-4-2;1-6-4-2-3-5-6;1-2-4-5-3-1;1-4-5(2)3;1-3-5-4-2;3*1-2-4-5-3-1;1-3-4-2/h7,9H,1-6,8,10H2;2-9H,1H2;2,6H,1,3-5,7H2;1-4H,5-6H2;1,3H2,2,4H3;3-6H,1-2H3;2-5H,1H3;1-4H,5H2;4H,1-2H2,3H3;3-5H,1H2,2H3;1-5H;2*1-4H;3-4H,1-2H2/b;;;;;5-3+,6-4+;;;;5-4+;;;;
InChIKeyOBMQGQPKLYPSGW-NSJUMVLRSA-N
XLogP27.74
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.95
LogP ≤ 527.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene with MolForge

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Related Compounds

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CID 157245949
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CID 157377545
2-[4-[3,5-bis[4-(furan-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]furan;1-[4-[3,5-bis(4-pyrrol-1-ylthiophen-3-yl)phenyl]thiophen-3-yl]pyrrole;2-[4-[3,5-bis[4-(1H-pyrrol-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1H-pyrrole;3-[3,5-bis(4-thiophen-3-ylthiophen-3-yl)phenyl]-4-thiophen-3-ylthiophene
CID 157582055
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CID 157783194
Ethane;furan;methane;naphthalene;pyridine;thiophene;toluene
CID 157856960
ethane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
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benzylbenzene;4-(furan-2-yl)pyridine;1-naphthalen-1-ylnaphthalene;phenoxybenzene;2-phenylethynylbenzene;2-phenylfuran;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
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Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 158012305
ethane;ethylbenzene;methane;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
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3-[3,5-bis(4-phenylfuran-3-yl)phenyl]-4-phenylfuran;3-[3,5-bis(4-phenyl-1H-pyrrol-3-yl)phenyl]-4-phenyl-1H-pyrrole;3-[3,5-bis(4-phenylthiophen-3-yl)phenyl]-4-phenylthiophene;3-[3,5-bis(4-thiophen-2-ylthiophen-3-yl)phenyl]-4-thiophen-2-ylthiophene
CID 158057926

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene?
The IUPAC name of buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene (CID 159946040) is buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene.
What is the SMILES notation for buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene?
The canonical SMILES for buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene is C/C=C/C=C/C.C1=C(C2=CCCCC2)CCCC1.C1=CCC=C1.C1=CCCC=C1.C=C(C)C(=C)C.C=C/C=C/C.C=CC(=C)C.C=CC1=CCCCC1.C=CC=C.C=Cc1cccc2ccccc12.Cn1cccc1.c1cc[nH]c1.c1ccoc1.c1ccsc1.
What is the InChIKey of buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene?
The InChIKey is OBMQGQPKLYPSGW-NSJUMVLRSA-N. The full InChI is InChI=1S/C12H18.C12H10.C8H12.C6H8.2C6H10.C5H7N.C5H6.2C5H8.C4H5N.C4H4O.C4H4S.C4H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-5(2)6(3)4;1-3-5-6-4-2;1-6-4-2-3-5-6;1-2-4-5-3-1;1-4-5(2)3;1-3-5-4-2;3*1-2-4-5-3-1;1-3-4-2/h7,9H,1-6,8,10H2;2-9H,1H2;2,6H,1,3-5,7H2;1-4H,5-6H2;1,3H2,2,4H3;3-6H,1-2H3;2-5H,1H3;1-4H,5H2;4H,1-2H2,3H3;3-5H,1H2,2H3;1-5H;2*1-4H;3-4H,1-2H2/b;;;;;5-3+,6-4+;;;;5-4+;;;;.
What are the key properties of buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene?
buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene has a molecular weight of 1225.95 g/mol, XLogP of 27.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;cyclohexa-1,3-diene;1-(cyclohexen-1-yl)cyclohexene;cyclopenta-1,3-diene;2,3-dimethylbuta-1,3-diene;1-ethenylcyclohexene;1-ethenylnaphthalene;furan;(2E,4E)-hexa-2,4-diene;2-methylbuta-1,3-diene;1-methylpyrrole;(3E)-penta-1,3-diene;1H-pyrrole;thiophene is sourced from PubChem (CID 159946040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).