ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

C131H211N13 — CID 157388582

IUPACethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/8C7H8.3C6H7N.5C5H6N2.16C2H6/c8*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;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;16*1-2/h8*2-6H,1H3;3*2-5H,1H3;5*2-4H,1H3;16*1-2H3
InChIKeyBLSOOYOABVUCAY-UHFFFAOYSA-N
MW1968.22 g/mol
LogP40.47
Rot. Bonds

About ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (PubChem CID 157388582) has the molecular formula C131H211N13 and a molecular weight of 1968.22 g/mol. Its IUPAC name is ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.

Molecular Properties

Compound Nameethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
PubChem CID157388582
Molecular FormulaC131H211N13
Molecular Weight1968.22 g/mol
Exact Mass1966.69
IUPAC Nameethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/8C7H8.3C6H7N.5C5H6N2.16C2H6/c8*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;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;16*1-2/h8*2-6H,1H3;3*2-5H,1H3;5*2-4H,1H3;16*1-2H3
InChIKeyBLSOOYOABVUCAY-UHFFFAOYSA-N
XLogP40.47
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001968.22
LogP ≤ 540.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene with MolForge

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Related Compounds

2-methylpyrazine;3-methylpyridazine;bis(2-methylpyridine);bis(3-methylpyridine);bis(2-methylpyrimidine);5-methylpyrimidine;toluene
CID 157075597
ethane;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;3-methyl-1,2,4-triazine;6-methyl-1,2,4-triazine
CID 157260793
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);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898
ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;toluene
CID 158912509
carbanide;3-methylpyridazine;4-methylpyridazine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;pentakis(vanadium)
CID 160759866
1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 161081920
bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 158526238
ethane;2-methylpyrazine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,5-triazine
CID 165070949
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The IUPAC name of ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (CID 157388582) is ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.
What is the SMILES notation for ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The canonical SMILES for ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The InChIKey is BLSOOYOABVUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/8C7H8.3C6H7N.5C5H6N2.16C2H6/c8*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;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;16*1-2/h8*2-6H,1H3;3*2-5H,1H3;5*2-4H,1H3;16*1-2H3.
What are the key properties of ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene has a molecular weight of 1968.22 g/mol, XLogP of 40.47, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is sourced from PubChem (CID 157388582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).