2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene

C82H86N2OS — CID 158627916

IUPAC2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene
SMILESCc1cc(C)c2ccccc2c1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)n1.Cc1cncc(C)c1
InChIInChI=1S/2C16H14.2C12H12.2C7H9N.C6H8O.C6H8S/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;2*1-5-3-4-6(2)7-5/h2*3-10H,1-2H3;2*3-8H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyHYVATAIUPNMUQW-UHFFFAOYSA-N
MW1147.67 g/mol
LogP23.79
Rot. Bonds

About 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene

2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene (PubChem CID 158627916) has the molecular formula C82H86N2OS and a molecular weight of 1147.67 g/mol. Its IUPAC name is 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene.

Molecular Properties

Compound Name2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene
PubChem CID158627916
Molecular FormulaC82H86N2OS
Molecular Weight1147.67 g/mol
Exact Mass1146.65
IUPAC Name2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene
SMILESCc1cc(C)c2ccccc2c1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)n1.Cc1cncc(C)c1
InChIInChI=1S/2C16H14.2C12H12.2C7H9N.C6H8O.C6H8S/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;2*1-5-3-4-6(2)7-5/h2*3-10H,1-2H3;2*3-8H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3
InChIKeyHYVATAIUPNMUQW-UHFFFAOYSA-N
XLogP23.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.67
LogP ≤ 523.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene with MolForge

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Related Compounds

2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylpyridine;2,3-dimethylthiophene;2,3-dimethyl-5-(trifluoromethyl)furan;1,2,4-trimethylcyclopenta-1,3-diene;bis(2,4,5-trimethyl-3H-pyrrole);1,2-xylene
CID 157623286
2-[6-(5-Cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037966
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048
2-(6-Dibenzothiophen-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358203
1-(7-Tert-butyl-8-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-(3-methyl-1-benzothiophen-2-yl)isoquinolin-2-ium
CID 169033846
6-(1-Benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 169033866
6-(1-Benzothiophen-2-yl)-1-[8-fluoro-2-methyl-7-(trifluoromethyl)dibenzofuran-4-yl]isoquinoline
CID 170219860
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905
6-Dibenzofuran-4-yl-2-(4-fluorophenyl)thieno[3,2-c]pyridine
CID 155626786
4-[5-(2,2-Dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine
CID 165168086

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene?
The IUPAC name of 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) is 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene.
What is the SMILES notation for 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene?
The canonical SMILES for 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene is Cc1cc(C)c2ccccc2c1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)n1.Cc1cncc(C)c1.
What is the InChIKey of 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene?
The InChIKey is HYVATAIUPNMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14.2C12H12.2C7H9N.C6H8O.C6H8S/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;2*1-5-3-4-6(2)7-5/h2*3-10H,1-2H3;2*3-8H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene?
2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene has a molecular weight of 1147.67 g/mol, XLogP of 23.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran;1,3-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,6-dimethylpyridine;3,5-dimethylpyridine;2,5-dimethylthiophene is sourced from PubChem (CID 158627916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).