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

C60H102N2O2S2 — CID 159737936

IUPACbis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/C8H10.2C7H9N.2C6H8O.2C6H8S.7C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;1-6-4-3-5-8-7(6)2;4*1-5-3-4-7-6(5)2;7*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;4*3-4H,1-2H3;7*1-2H3
InChIKeyNCBOBINQAQASPM-UHFFFAOYSA-N
MW947.62 g/mol
LogP21.41
Rot. Bonds

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

bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene (PubChem CID 159737936) has the molecular formula C60H102N2O2S2 and a molecular weight of 947.62 g/mol. Its IUPAC name is bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene.

Molecular Properties

Compound Namebis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
PubChem CID159737936
Molecular FormulaC60H102N2O2S2
Molecular Weight947.62 g/mol
Exact Mass946.74
IUPAC Namebis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/C8H10.2C7H9N.2C6H8O.2C6H8S.7C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;1-6-4-3-5-8-7(6)2;4*1-5-3-4-7-6(5)2;7*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;4*3-4H,1-2H3;7*1-2H3
InChIKeyNCBOBINQAQASPM-UHFFFAOYSA-N
XLogP21.41
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.62
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The IUPAC name of bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene (CID 159737936) is bis(2,3-dimethylfuran);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-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The canonical SMILES for bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1C.Cc1cccnc1C.Cc1ccncc1C.Cc1ccoc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1ccsc1C.
What is the InChIKey of bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
The InChIKey is NCBOBINQAQASPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C7H9N.2C6H8O.2C6H8S.7C2H6/c1-7-5-3-4-6-8(7)2;1-6-3-4-8-5-7(6)2;1-6-4-3-5-8-7(6)2;4*1-5-3-4-7-6(5)2;7*1-2/h3-6H,1-2H3;2*3-5H,1-2H3;4*3-4H,1-2H3;7*1-2H3.
What are the key properties of bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene?
bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene has a molecular weight of 947.62 g/mol, XLogP of 21.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylfuran);2,3-dimethylpyridine;3,4-dimethylpyridine;bis(2,3-dimethylthiophene);ethane;1,2-xylene is sourced from PubChem (CID 159737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).