bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

C61H121N3S2 — CID 159609173

IUPACbis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/C7H8.3C6H7N.2C6H8S.10C2H6.4CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;10*1-2;;;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;10*1-2H3;4*1H4
InChIKeyMMLOMAYQZNFZEY-UHFFFAOYSA-N
MW960.79 g/mol
LogP23.70
Rot. Bonds

About bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (PubChem CID 159609173) has the molecular formula C61H121N3S2 and a molecular weight of 960.79 g/mol. Its IUPAC name is bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.

Molecular Properties

Compound Namebis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
PubChem CID159609173
Molecular FormulaC61H121N3S2
Molecular Weight960.79 g/mol
Exact Mass959.90
IUPAC Namebis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESC.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccsc1C.Cc1ccsc1C
InChIInChI=1S/C7H8.3C6H7N.2C6H8S.10C2H6.4CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;10*1-2;;;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;10*1-2H3;4*1H4
InChIKeyMMLOMAYQZNFZEY-UHFFFAOYSA-N
XLogP23.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.79
LogP ≤ 523.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The IUPAC name of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (CID 159609173) is bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.
What is the SMILES notation for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The canonical SMILES for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccsc1C.Cc1ccsc1C.
What is the InChIKey of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The InChIKey is MMLOMAYQZNFZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.2C6H8S.10C2H6.4CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;10*1-2;;;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;10*1-2H3;4*1H4.
What are the key properties of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene has a molecular weight of 960.79 g/mol, XLogP of 23.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is sourced from PubChem (CID 159609173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).