bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene

C77H131N5O2S2 — CID 158243551

IUPACbis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C
InChIInChI=1S/C8H10.3C7H9N.C6H8N2.2C6H8O.2C6H8S.9C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;9*1-2/h3-6H,1-2H3;3*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;9*1-2H3
InChIKeyGFVRFCUIRVKLEO-UHFFFAOYSA-N
MW1223.06 g/mol
LogP26.25
Rot. Bonds

About bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene

bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene (PubChem CID 158243551) has the molecular formula C77H131N5O2S2 and a molecular weight of 1223.06 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene.

Molecular Properties

Compound Namebis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
PubChem CID158243551
Molecular FormulaC77H131N5O2S2
Molecular Weight1223.06 g/mol
Exact Mass1221.97
IUPAC Namebis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C
InChIInChI=1S/C8H10.3C7H9N.C6H8N2.2C6H8O.2C6H8S.9C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;9*1-2/h3-6H,1-2H3;3*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;9*1-2H3
InChIKeyGFVRFCUIRVKLEO-UHFFFAOYSA-N
XLogP26.25
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.06
LogP ≤ 526.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
3,3-difluoro-1-methylpiperidine;3,4-dimethylfuran;tris(1,2-dimethylpiperidine);bis(2,3-dimethylpyridine);3,4-dimethylpyridine;3,4-dimethyl-2H-pyrrole;1,2-dimethylpyrrolidine;2,3-dimethylthiophene;3,4-dimethylthiophene;1-methylazepane;bis(1-methylpiperidine);1-methylpyrrolidine;1,2,3-trimethylbenzene;2,3,4-trimethylpyridine;3,4,5-trimethyl-2H-pyrrole;1,2,5-trimethylpyrrolidine;1,2-xylene
CID 161662824
(2E)-3-(2-furyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-en-1-amine
CID 46995818
5-[5-[7-[5-(5-Methoxythiophen-2-yl)thiophen-2-yl]-1,5-naphthyridin-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 122502666
3-[2-(Furan-2-yl)ethyl]-2-methyl-6-(pyridin-2-ylmethyl)-5-(2-thiophen-2-ylethyl)-4-(thiophen-2-ylmethyl)pyridine
CID 141203724
2-Dibenzofuran-4-yl-6-methyl-4-phenylpyridine;4-(3-dibenzofuran-4-yl-5-methylphenyl)pyridine;2-dibenzothiophen-4-yl-6-methyl-4-phenylpyridine;4-(3-dibenzothiophen-4-yl-5-methylphenyl)pyridine
CID 157051472
bis(N-(4H-cyclopenta[b]furan-5-ylmethyl)adamantan-1-amine);bis(N-(3H-pyrrolo[3,2-b]pyridin-2-ylmethyl)adamantan-1-amine);bis(N-(6H-thieno[3,2-b]pyrrol-5-ylmethyl)adamantan-1-amine);N-[(6-thiophen-2-yl-3-pyridinyl)methyl]adamantan-1-amine
CID 157109832
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
1-Fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylfuran;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;2-methyl-4-propan-2-ylthiophene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157158020
1-[(E)-3-methylbut-1-enyl]-2-(2-methylpropyl)benzene;3-(3-methylbutyl)-2-(2-methylpropyl)furan;2-(3-methylbutyl)-3-(2-methylpropyl)pyridine;3-(3-methylbutyl)-2-(2-methylpropyl)thiophene;2-(4-methylpentyl)-3-propan-2-yl-2,3-dihydrothiophene;3-(4-methylpentyl)-4-propan-2-ylfuran
CID 157358136
1-Methyl-2-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157392525

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The IUPAC name of bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene (CID 158243551) is bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene.
What is the SMILES notation for bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The canonical SMILES for bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.Cc1nccnc1C.
What is the InChIKey of bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The InChIKey is GFVRFCUIRVKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.3C7H9N.C6H8N2.2C6H8O.2C6H8S.9C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;2*1-6-4-3-5-8-7(6)2;1-5-6(2)8-4-3-7-5;4*1-5-3-4-7-6(5)2;9*1-2/h3-6H,1-2H3;3*3-5H,1-2H3;3-4H,1-2H3;4*3-4H,1-2H3;9*1-2H3.
What are the key properties of bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene has a molecular weight of 1223.06 g/mol, XLogP of 26.25, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylfuran);2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene is sourced from PubChem (CID 158243551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).