2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene

C43H66N4OS — CID 158035986

IUPAC2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
SMILESCC1CCN(C)CC1.CN1CCN(C)CC1.Cc1ccc(C)[nH]1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C12H12.C7H15N.C6H14N2.C6H9N.C6H8O.C6H8S/c1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-7-3-5-8(2)6-4-7;3*1-5-3-4-6(2)7-5/h3-8H,1-2H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyFHTCEWAFNKLBOX-UHFFFAOYSA-N
MW687.10 g/mol
LogP10.56
Rot. Bonds

About 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene

2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene (PubChem CID 158035986) has the molecular formula C43H66N4OS and a molecular weight of 687.10 g/mol. Its IUPAC name is 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene.

Molecular Properties

Compound Name2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
PubChem CID158035986
Molecular FormulaC43H66N4OS
Molecular Weight687.10 g/mol
Exact Mass686.50
IUPAC Name2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
SMILESCC1CCN(C)CC1.CN1CCN(C)CC1.Cc1ccc(C)[nH]1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)o1.Cc1ccc(C)s1
InChIInChI=1S/C12H12.C7H15N.C6H14N2.C6H9N.C6H8O.C6H8S/c1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-7-3-5-8(2)6-4-7;3*1-5-3-4-6(2)7-5/h3-8H,1-2H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3
InChIKeyFHTCEWAFNKLBOX-UHFFFAOYSA-N
XLogP10.56
TPSA38.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-Dimethylfuran;bis(1,3-dimethylnaphthalene);1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;1,3-dimethyl-5-phenylbenzene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,3-xylene;1,4-xylene
CID 157170438
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
2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)furan;2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole;2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)thiophene;3-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-5-(10-phenylanthracen-9-yl)pyridine
CID 157501538
bis(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butyloxane
CID 157514620
2,5-dimethylfuran;2,6-dimethylpyrazine;2,6-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,7-dimethylquinoline;2,5-dimethylthiophene
CID 157621630
1-(5-ethenyl-3,4-dimethyl-1H-pyrrol-2-yl)-N-(methylideneamino)methanimine;1-(5-ethenylfuran-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylnaphthalen-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylphenyl)-N-(methylideneamino)methanimine;1-(4-ethenylphenyl)-N-(methylideneamino)methanimine;1-[4-(4-ethenylphenyl)phenyl]-N-(methylideneamino)methanimine;1-(5-ethenylthiophen-2-yl)-N-(methylideneamino)methanimine;methane;N-(methylideneamino)-1-(4-prop-1-en-2-ylphenyl)ethanimine
CID 157909436
ethane;ethylbenzene;methane;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
CID 158041289
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-methyl-5-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-1H-pyrrole;2-methyl-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]furan;2-methyl-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)phenyl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole
CID 158121633
2,5-Di(propan-2-yl)furan;2,6-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)thiophene;1-propan-2-yl-4-(4-propan-2-ylphenoxy)benzene;1-propan-2-yl-3-(3-propan-2-ylphenyl)benzene;1-propan-2-yl-4-(4-propan-2-ylphenyl)benzene;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene;4-propan-2-yl-2-(4-propan-2-yl-2-pyridinyl)pyridine;5-propan-2-yl-2-(5-propan-2-yl-2-pyridinyl)pyridine
CID 158152036
benzylbenzene;1,1'-biphenyl;1,4-diphenylbenzene;1-naphthalen-1-ylnaphthalene;2-phenylethynylbenzene;2-phenylfuran;1-phenylnaphthalene;2-phenylpyridine;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
CID 158396263
1,4-dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1,4-xylene
CID 158472725
2,5-Dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene
CID 158627916

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The IUPAC name of 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene (CID 158035986) is 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene.
What is the SMILES notation for 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The canonical SMILES for 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene is CC1CCN(C)CC1.CN1CCN(C)CC1.Cc1ccc(C)[nH]1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)o1.Cc1ccc(C)s1.
What is the InChIKey of 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
The InChIKey is FHTCEWAFNKLBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C7H15N.C6H14N2.C6H9N.C6H8O.C6H8S/c1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-7-3-5-8(2)6-4-7;3*1-5-3-4-6(2)7-5/h3-8H,1-2H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;3-4,7H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene?
2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene has a molecular weight of 687.10 g/mol, XLogP of 10.56, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;1,4-dimethylnaphthalene;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene is sourced from PubChem (CID 158035986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).