ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

C60H95N3 — CID 158312228

IUPACethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/4C7H8.3C6H7N.7C2H6/c4*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;7*1-2/h4*2-6H,1H3;3*2-5H,1H3;7*1-2H3
InChIKeyGNUWOQPRHWVUMJ-UHFFFAOYSA-N
MW858.44 g/mol
LogP19.33
Rot. Bonds

About ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (PubChem CID 158312228) has the molecular formula C60H95N3 and a molecular weight of 858.44 g/mol. Its IUPAC name is ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.

Molecular Properties

Compound Nameethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
PubChem CID158312228
Molecular FormulaC60H95N3
Molecular Weight858.44 g/mol
Exact Mass857.75
IUPAC Nameethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/4C7H8.3C6H7N.7C2H6/c4*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;7*1-2/h4*2-6H,1H3;3*2-5H,1H3;7*1-2H3
InChIKeyGNUWOQPRHWVUMJ-UHFFFAOYSA-N
XLogP19.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.44
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 157092955
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898
ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;toluene
CID 158912509
bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 159609173
ethane;2-methylpyrazine;2-methylpyridine;3-methylpyridine
CID 167693533
3-methylpyridine;4-methylpyridine
CID 21425791
ethane;2-methylpyridine;toluene
CID 143164268
bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);bis(2-methylpyrimidine);bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 159589616
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
2-methylpyridine;pyridine
CID 19753594
ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine
CID 145078126

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The IUPAC name of ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (CID 158312228) is ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.
What is the SMILES notation for ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The canonical SMILES for ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The InChIKey is GNUWOQPRHWVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8.3C6H7N.7C2H6/c4*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;7*1-2/h4*2-6H,1H3;3*2-5H,1H3;7*1-2H3.
What are the key properties of ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene has a molecular weight of 858.44 g/mol, XLogP of 19.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is sourced from PubChem (CID 158312228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).