benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine

C51H89NO2S — CID 161148821

IUPACbenzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine
SMILESC1=CCC=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C8H6S.C7H6O2.C6H6.C5H5N.C5H6.10C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-2/h1-6H;1-4H,5H2;1-6H;1-5H;1-4H,5H2;10*1-2H3
InChIKeyUOKDXOOEQYFEFO-UHFFFAOYSA-N
MW780.34 g/mol
LogP18.85
Rot. Bonds

About benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine

benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine (PubChem CID 161148821) has the molecular formula C51H89NO2S and a molecular weight of 780.34 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine
PubChem CID161148821
Molecular FormulaC51H89NO2S
Molecular Weight780.34 g/mol
Exact Mass779.66
IUPAC Namebenzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine
SMILESC1=CCC=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C8H6S.C7H6O2.C6H6.C5H5N.C5H6.10C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-2/h1-6H;1-4H,5H2;1-6H;1-5H;1-4H,5H2;10*1-2H3
InChIKeyUOKDXOOEQYFEFO-UHFFFAOYSA-N
XLogP18.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.34
LogP ≤ 518.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine?
The IUPAC name of benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine (CID 161148821) is benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine.
What is the SMILES notation for benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine?
The canonical SMILES for benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine is C1=CCC=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)OCO2.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine?
The InChIKey is UOKDXOOEQYFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C7H6O2.C6H6.C5H5N.C5H6.10C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;10*1-2/h1-6H;1-4H,5H2;1-6H;1-5H;1-4H,5H2;10*1-2H3.
What are the key properties of benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine?
benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine has a molecular weight of 780.34 g/mol, XLogP of 18.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;1-benzothiophene;cyclopenta-1,3-diene;ethane;pyridine is sourced from PubChem (CID 161148821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).