ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

C91H169N7O3S2 — CID 158095813

IUPACethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1cnoc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C6H8.C5H6N2.C5H11NO.C5H6O.2C5H6S.C4H5NO.12C2H6/c2*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;1-6-4-2-3-5-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-6-3-4;12*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;2-5H2,1H3;3*2-4H,1H3;2-3H,1H3;12*1-2H3
InChIKeyFOQLOGQRDZBMFF-UHFFFAOYSA-N
MW1473.53 g/mol
LogP29.99
Rot. Bonds

About ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 158095813) has the molecular formula C91H169N7O3S2 and a molecular weight of 1473.53 g/mol. Its IUPAC name is ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
PubChem CID158095813
Molecular FormulaC91H169N7O3S2
Molecular Weight1473.53 g/mol
Exact Mass1472.27
IUPAC Nameethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1cnoc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C6H8.C5H6N2.C5H11NO.C5H6O.2C5H6S.C4H5NO.12C2H6/c2*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;1-6-4-2-3-5-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-6-3-4;12*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;2-5H2,1H3;3*2-4H,1H3;2-3H,1H3;12*1-2H3
InChIKeyFOQLOGQRDZBMFF-UHFFFAOYSA-N
XLogP29.99
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.53
LogP ≤ 529.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene with MolForge

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Related Compounds

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
CID 87602847
ethane;methylcyclohexane;2-methylfuran;5-methyl-1H-imidazole;4-methylmorpholine;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 157171659
1,2-Dimethylpyrrole;2-methylfuran;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;5-methylpyrimidine;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;toluene
CID 157222204
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157299544
2,5-dimethyl-1H-pyrrole;ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 157353944
2-tert-butylcyclopenta-1,3-diene;2-tert-butylfuran;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;3-tert-butylthiophene;2-(2-methylpropyl)furan;3-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyrimidine;3-(2-methylpropyl)-1H-pyrrole;2-(2-methylpropyl)thiophene;3-(2-methylpropyl)thiophene
CID 157434557
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157482357
ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;5-methyl-3H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 157516756
ethane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyrimidine;5-methyl-3H-pyrrole;4-methyl-1,3-thiazole;3-methylthiolane;2-methylthiophene;3-methylthiophene
CID 157538034
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;methane;2-methyl-5-(4-methylphenyl)thiophene;2-(4-methylphenyl)-1-benzofuran;3-(4-methylphenyl)pyridine;4-(4-methylphenyl)pyridine;2-(4-methylphenyl)pyrimidine;5-(4-methylphenyl)pyrimidine;2-(4-methylphenyl)-1H-pyrrole;3-(4-methylphenyl)thiophene
CID 157573101
4,5-dihydro-1,3-oxazole;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;1-pyrrolidin-1-ylethanimine;toluene
CID 157573776
N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;methane;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157607922

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (CID 158095813) is ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1cnoc1.Cc1ncccn1.
What is the InChIKey of ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is FOQLOGQRDZBMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C6H8.C5H6N2.C5H11NO.C5H6O.2C5H6S.C4H5NO.12C2H6/c2*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;1-6-4-2-3-5-6;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-6-3-4;12*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;2-5H2,1H3;3*2-4H,1H3;2-3H,1H3;12*1-2H3.
What are the key properties of ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 1473.53 g/mol, XLogP of 29.99, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclohexane;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylmorpholine;4-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 158095813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).