ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene

C161H272N26 — CID 162033572

IUPACethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCC=C1.CC1=CCC=N1.CC1=CCc2ccccc21.CC1=CN=CC1.CC1=Cc2ccccc2C1.CC1=NC=NC1.CC1=NCC=N1.CC1=NN=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.Cn1cccc1
InChIInChI=1S/2C10H10.C7H8.3C6H7N.2C6H8.7C5H6N2.3C5H7N.3C4H6N2.21C2H6/c1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;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;2*1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;2*1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4;21*1-2/h2*2-6H,7H2,1H3;2-6H,1H3;3*2-5H,1H3;2,4-5H,3H2,1H3;2-4H,5H2,1H3;7*2-4H,1H3;3-4H,2H2,1H3;2-5H,1H3;3-4H,2H2,1H3;3H,2H2,1H3;2H,3H2,1H3;3H,2H2,1H3;21*1-2H3
InChIKeyYWIUZANVIRNNNG-UHFFFAOYSA-N
MW2572.13 g/mol
LogP47.86
Rot. Bonds

About ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene

ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene (PubChem CID 162033572) has the molecular formula C161H272N26 and a molecular weight of 2572.13 g/mol. Its IUPAC name is ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene.

Molecular Properties

Compound Nameethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene
PubChem CID162033572
Molecular FormulaC161H272N26
Molecular Weight2572.13 g/mol
Exact Mass2570.21
IUPAC Nameethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCC=C1.CC1=CCC=N1.CC1=CCc2ccccc21.CC1=CN=CC1.CC1=Cc2ccccc2C1.CC1=NC=NC1.CC1=NCC=N1.CC1=NN=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.Cn1cccc1
InChIInChI=1S/2C10H10.C7H8.3C6H7N.2C6H8.7C5H6N2.3C5H7N.3C4H6N2.21C2H6/c1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;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;2*1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;2*1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4;21*1-2/h2*2-6H,7H2,1H3;2-6H,1H3;3*2-5H,1H3;2,4-5H,3H2,1H3;2-4H,5H2,1H3;7*2-4H,1H3;3-4H,2H2,1H3;2-5H,1H3;3-4H,2H2,1H3;3H,2H2,1H3;2H,3H2,1H3;3H,2H2,1H3;21*1-2H3
InChIKeyYWIUZANVIRNNNG-UHFFFAOYSA-N
XLogP47.86
TPSA322.94 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002572.13
LogP ≤ 547.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene with MolForge

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Related Compounds

ethane;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 157388582
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
1-methylimidazole;2-methylpyrazine;1-methylpyrazole;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;1-methylpyrrole;1-methyl-1,2,4-triazole
CID 159023055
2-methylpyrazine;3-methylpyridazine;bis(2-methylpyridine);bis(3-methylpyridine);bis(2-methylpyrimidine);5-methylpyrimidine;toluene
CID 157075597
1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 161081920
bis(2-methylpyrazine);3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyridin-4-one;2-methylpyrimidine;4-methylpyrimidine;3-methylpyrimidin-4-one;1-methylquinazolin-4-one;toluene
CID 158924789
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898
ethane;1-methylcyclopenta-1,3-diene;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 159514397
carbanide;3-methylpyridazine;4-methylpyridazine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;pentakis(vanadium)
CID 160759866
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

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene?
The IUPAC name of ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene (CID 162033572) is ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene.
What is the SMILES notation for ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene?
The canonical SMILES for ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1=CCC=C1.CC1=CCC=N1.CC1=CCc2ccccc21.CC1=CN=CC1.CC1=Cc2ccccc2C1.CC1=NC=NC1.CC1=NCC=N1.CC1=NN=CC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1ncccn1.Cn1cccc1.
What is the InChIKey of ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene?
The InChIKey is YWIUZANVIRNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10.C7H8.3C6H7N.2C6H8.7C5H6N2.3C5H7N.3C4H6N2.21C2H6/c1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;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;2*1-6-4-2-3-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;2*1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4;21*1-2/h2*2-6H,7H2,1H3;2-6H,1H3;3*2-5H,1H3;2,4-5H,3H2,1H3;2-4H,5H2,1H3;7*2-4H,1H3;3-4H,2H2,1H3;2-5H,1H3;3-4H,2H2,1H3;3H,2H2,1H3;2H,3H2,1H3;3H,2H2,1H3;21*1-2H3.
What are the key properties of ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene?
ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene has a molecular weight of 2572.13 g/mol, XLogP of 47.86, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;2-methyl-4H-imidazole;5-methyl-4H-imidazole;2-methyl-1H-indene;3-methyl-1H-indene;2-methylpyrazine;3-methyl-4H-pyrazole;3-methylpyridazine;bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methylpyrrole;4-methyl-3H-pyrrole;5-methyl-3H-pyrrole;toluene is sourced from PubChem (CID 162033572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).