1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene

C46H62N4OS — CID 157291123

IUPAC1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
SMILESCC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C8H10.C7H9N.C7H10.C6H8N2.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-6-3-4-7(2)5-6;1-5-3-4-6(2)8-7-5;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyBAUWLOQIGPWDKB-UHFFFAOYSA-N
MW719.10 g/mol
LogP13.27
Rot. Bonds

About 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene

1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene (PubChem CID 157291123) has the molecular formula C46H62N4OS and a molecular weight of 719.10 g/mol. Its IUPAC name is 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
PubChem CID157291123
Molecular FormulaC46H62N4OS
Molecular Weight719.10 g/mol
Exact Mass718.46
IUPAC Name1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
SMILESCC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C8H10.C7H9N.C7H10.C6H8N2.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-6-3-4-7(2)5-6;1-5-3-4-6(2)8-7-5;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyBAUWLOQIGPWDKB-UHFFFAOYSA-N
XLogP13.27
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene with MolForge

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Related Compounds

2,3-Di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)thiophene;1-methyl-4,5-di(propan-2-yl)pyrazole
CID 157125478
3-chloro-2,4-dimethylthiophene;2-chloro-3-methylpyridine;3,5-dimethyl-1H-pyrazole;3-ethylthiophene;2-methylfuran;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylthiophene;toluene
CID 157210482
1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;1,4-dimethyl-3,6-dihydro-2H-pyridine;2,5-dimethylfuran;1,4-dimethylpiperazine;1,4-dimethylpiperidine;3,5-dimethyl-1H-pyrazole;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;1,4-xylene
CID 157225889
3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene
CID 157611398
2,5-dimethylfuran;2,6-dimethylpyrazine;2,6-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,7-dimethylquinoline;2,5-dimethylthiophene
CID 157621630
bis(2,4-dimethylfuran);bis(2,4-dimethyl-1H-pyrrole);bis(2,4-dimethylthiophene);1,3-xylene
CID 157715550
1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;2,5-dimethylfuran;1,4-dimethylpiperazine;1,4-dimethylpiperidine;3,5-dimethyl-1H-pyrazole;bis(2,5-dimethylpyridine);2,5-dimethylthiophene;bis(2-fluoro-1,4-dimethylbenzene);1,4-xylene
CID 157772946
N'-[2-[2-[5-[3-[2-(2-aminoethylamino)ethyl]-5-methylthiophen-2-yl]furan-2-yl]-5-methylthiophen-3-yl]ethyl]ethane-1,2-diamine;N'-[2-[2-[4-[3-[2-(2-aminoethylamino)ethyl]-5-methylthiophen-2-yl]phenyl]-5-methylthiophen-3-yl]ethyl]ethane-1,2-diamine;N'-[2-[2-[5-[3-[2-(2-aminoethylamino)ethyl]-5-methylthiophen-2-yl]pyrazin-2-yl]-5-methylthiophen-3-yl]ethyl]ethane-1,2-diamine;N'-[2-[2-[5-[3-[2-(2-aminoethylamino)ethyl]-5-methylthiophen-2-yl]-4H-pyrazol-3-yl]-5-methylthiophen-3-yl]ethyl]ethane-1,2-diamine;N'-[2-[2-[5-[3-[2-(2-aminoethylamino)ethyl]-5-methylthiophen-2-yl]-1,3,4-thiadiazol-2-yl]-5-methylthiophen-3-yl]ethyl]ethane-1,2-diamine
CID 157868222
ethane;2-methylfuran;2-methyl-1H-pyrrole;2-methylthiophene;toluene;2,3,5-trimethylfuran
CID 157874462
1,4-Ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;bis(2,5-ditert-butylpyridine);2,5-ditert-butylthiophene
CID 157933400
2,5-Dimethylfuran;2,5-dimethylpyridine;2,5-dimethylthiophene;ethane;1,4-xylene
CID 157935566
2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
CID 158035986

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The IUPAC name of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene (CID 157291123) is 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene.
What is the SMILES notation for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The canonical SMILES for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene is CC1=CC=C(C)C1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nn1.Cc1ccc(C)o1.Cc1ccc(C)s1.
What is the InChIKey of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
The InChIKey is BAUWLOQIGPWDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H9N.C7H10.C6H8N2.C6H9N.C6H8O.C6H8S/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-6-3-4-7(2)5-6;1-5-3-4-6(2)8-7-5;3*1-5-3-4-6(2)7-5/h3-6H,1-2H3;3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene?
1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene has a molecular weight of 719.10 g/mol, XLogP of 13.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene is sourced from PubChem (CID 157291123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).