ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene

C64H107N3OS — CID 161142821

IUPACethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CCc1ccccc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1
InChIInChI=1S/C8H10.C7H8.2C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2-6H,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyUNRAJLVIQIQUAF-UHFFFAOYSA-N
MW966.65 g/mol
LogP22.09
Rot. Bonds1

About ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene

ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene (PubChem CID 161142821) has the molecular formula C64H107N3OS and a molecular weight of 966.65 g/mol. Its IUPAC name is ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
PubChem CID161142821
Molecular FormulaC64H107N3OS
Molecular Weight966.65 g/mol
Exact Mass965.81
IUPAC Nameethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CCc1ccccc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1
InChIInChI=1S/C8H10.C7H8.2C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2-6H,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyUNRAJLVIQIQUAF-UHFFFAOYSA-N
XLogP22.09
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.65
LogP ≤ 522.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
Furyl(thienyl)pyrrole
CID 129782024
difluoro-(furan-2-yl)-[4-methyl-3-(1H-pyrrol-2-yl)-2-pyridinyl]-pyridin-2-yl-(trimethoxymethyl)-lambda6-sulfane
CID 141155837
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylpyridine;2,3-dimethylthiophene;2,3-dimethyl-5-(trifluoromethyl)furan;1,2,4-trimethylcyclopenta-1,3-diene;bis(2,4,5-trimethyl-3H-pyrrole);1,2-xylene
CID 157623286
4-Tert-butyl-2-chloro-6-methylpyridine;5-tert-butyl-2-(1,1-difluoroethyl)pyridine;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-2-methylfuran;4-tert-butyl-2-methylthiophene;methane
CID 158755498
1-(furan-2-yl)-N-methoxyethanimine;N-methoxy-1-(1-methylpyrrol-2-yl)ethanimine;N-methoxy-1-pyridin-4-ylethanimine;N-methoxy-1-thiophen-3-ylethanimine;N-methoxy-1-[3-(trifluoromethyl)phenyl]ethanimine;N-methoxy-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 173276114
(2E)-3-(2-furyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-en-1-amine
CID 46995818
(2Z)-3-(2-furyl)-N-(2-indol-3-ylethyl)-2-(2-thienylcarbonylamino)prop-2-enamid e
CID 1593404
N-[(1E)-1-(furan-2-yl)-3-{[2-(1H-indol-3-yl)ethyl]amino}-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5732948
4-(2-Furylmethylthio)-3-methyl-2-[(4-pyridinylthio)methyl]pyridine
CID 22117354

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The IUPAC name of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene (CID 161142821) is ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene.
What is the SMILES notation for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The canonical SMILES for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CCc1ccccc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.
What is the InChIKey of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The InChIKey is UNRAJLVIQIQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H8.2C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2-6H,1H3;2*2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;8*1-2H3.
What are the key properties of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene has a molecular weight of 966.65 g/mol, XLogP of 22.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene is sourced from PubChem (CID 161142821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).