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

C65H108N2OS — CID 159860807

IUPACethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;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.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1
InChIInChI=1S/C8H10.2C7H8.C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2*2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyNRCRXCVOSDRRCN-UHFFFAOYSA-N
MW965.66 g/mol
LogP22.70
Rot. Bonds1

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

ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene (PubChem CID 159860807) has the molecular formula C65H108N2OS and a molecular weight of 965.66 g/mol. Its IUPAC name is ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene.

Molecular Properties

Compound Nameethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene
PubChem CID159860807
Molecular FormulaC65H108N2OS
Molecular Weight965.66 g/mol
Exact Mass964.82
IUPAC Nameethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;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.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1
InChIInChI=1S/C8H10.2C7H8.C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2*2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;8*1-2H3
InChIKeyNRCRXCVOSDRRCN-UHFFFAOYSA-N
XLogP22.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.66
LogP ≤ 522.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 143639755
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CID 158813165
1,2-dimethylpyrrole;ethane;2-methylfuran;2-methylthiophene;pyridine;1,4-xylene
CID 159371866
2-methylfuran;3-methylfuran;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene
CID 160915759
2-methylthiophene;toluene
CID 142082990
cyclopenta-1,3-diene;ethane;ethylbenzene;propane;pyridine
CID 157418692
ethane;ethylbenzene;toluene
CID 159408087
ethylbenzene;methane;propane;toluene
CID 159984760
2-methylfuran;propane
CID 142817027
carbanide;2-methylfuran;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;decakis(vanadium)
CID 159112707
cyclopenta-1,3-diene;ethane;ethylbenzene
CID 90860127
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CID 123858491

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The IUPAC name of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene (CID 159860807) is ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene.
What is the SMILES notation for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The canonical SMILES for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;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.Cc1ccccc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.
What is the InChIKey of ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
The InChIKey is NRCRXCVOSDRRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.2C7H8.C6H7N.C6H8.C5H7N.C5H6O.C5H6S.8C2H6/c1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;3*1-5-3-2-4-6-5;8*1-2/h3-7H,2H2,1H3;2*2-6H,1H3;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;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene?
ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene has a molecular weight of 965.66 g/mol, XLogP of 22.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;1-methylcyclopenta-1,3-diene;2-methylfuran;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;toluene is sourced from PubChem (CID 159860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).