1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene

C22H18S — CID 174827544

IUPAC1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
SMILESC1=CCC(C2=CC=CC2)=C1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C10H10/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9(5-1)10-7-3-4-8-10/h1-8H;1-5,7H,6,8H2
InChIKeyCAIDUSSHELHTKY-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.81
Rot. Bonds1

About 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene

1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene (PubChem CID 174827544) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
PubChem CID174827544
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
SMILESC1=CCC(C2=CC=CC2)=C1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C10H10/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9(5-1)10-7-3-4-8-10/h1-8H;1-5,7H,6,8H2
InChIKeyCAIDUSSHELHTKY-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene?
The IUPAC name of 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene (CID 174827544) is 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene is C1=CCC(C2=CC=CC2)=C1.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene?
The InChIKey is CAIDUSSHELHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C10H10/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9(5-1)10-7-3-4-8-10/h1-8H;1-5,7H,6,8H2.
What are the key properties of 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene?
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene has a molecular weight of 314.45 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene is sourced from PubChem (CID 174827544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).