ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

C84H157N7O2S2 — CID 158271471

IUPACethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.C5H6O.2C5H6S.11C2H6/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;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;2*1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;11*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;3*2-4H,1H3;11*1-2H3
InChIKeyGJBSGFWJFGJHRP-UHFFFAOYSA-N
MW1361.36 g/mol
LogP27.41
Rot. Bonds

About ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 158271471) has the molecular formula C84H157N7O2S2 and a molecular weight of 1361.36 g/mol. Its IUPAC name is ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
PubChem CID158271471
Molecular FormulaC84H157N7O2S2
Molecular Weight1361.36 g/mol
Exact Mass1360.18
IUPAC Nameethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.C5H6O.2C5H6S.11C2H6/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;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;2*1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;11*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;3*2-4H,1H3;11*1-2H3
InChIKeyGJBSGFWJFGJHRP-UHFFFAOYSA-N
XLogP27.41
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.36
LogP ≤ 527.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene with MolForge

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Related Compounds

1-methoxy-3-propan-2-ylbenzene;2-methoxy-5-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylfuran;bis(2-methyl-5-propan-2-ylpyridine);2-methyl-5-propan-2-ylpyrimidine;2-methyl-4-propan-2-yl-1H-pyrrole;2-methyl-5-propan-2-yl-1,3-thiazole;(5-propan-2-ylpyrimidin-2-yl)methanol;4-propan-2-yl-2-(trifluoromethoxy)pyridine
CID 157413497
(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157512391
N-(furan-2-ylmethyl)-2-methyl-6-(5-thiophen-2-yl-3-pyridinyl)pyrimidin-4-amine
CID 3649040
2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide;2-[4-(4-fluorophenyl)-5-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-pyridin-4-yl-1,3-dioxane-5-carboxamide
CID 87937729
1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
CID 141421498
2-phenyl-5-propan-2-ylpyrazine;2-phenyl-3-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;3-phenyl-2-propan-2-yl-1H-pyrrole;2-phenyl-5-propan-2-yl-1,3-thiazole;2-phenyl-4-propan-2-ylthiophene;2-(4-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;3-(4-propan-2-ylphenyl)-1H-pyrrole;2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 157099887
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylpyrazole;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 157116552
but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;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;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene
CID 157127796
1-Fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylfuran;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;2-methyl-4-propan-2-ylthiophene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157158020
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
cumene;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;6-propan-2-ylpyridin-2-amine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157298778
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

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (CID 158271471) is ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.CC1CCNCC1.CN1CCOCC1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccsc1.Cc1ncccn1.
What is the InChIKey of ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is GJBSGFWJFGJHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H8.C6H13N.2C6H7N.C5H6N2.C5H11NO.C5H7N.C5H6O.2C5H6S.11C2H6/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;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;2*1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;11*1-2/h7H,2-6H2,1H3;2-6H,1H3;6-7H,2-5H2,1H3;2*2-5H,1H3;2-4H,1H3;2-5H2,1H3;2-4,6H,1H3;3*2-4H,1H3;11*1-2H3.
What are the key properties of ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 1361.36 g/mol, XLogP of 27.41, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 158271471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).