bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)

C28H32Cl4Ru2 — CID 11399852

IUPACbis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)
SMILESC1=CCC2Cc3ccccc3CC2C1.C1=CCC2Cc3ccccc3CC2C1.Cl[Ru]Cl.Cl[Ru]Cl
InChIInChI=1S/2C14H16.4ClH.2Ru/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;;;;;;/h2*1-6,13-14H,7-10H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyKTCGKJKYPSRCSW-UHFFFAOYSA-J
MW712.52 g/mol
LogP9.49
Rot. Bonds

About bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)

bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium) (PubChem CID 11399852) has the molecular formula C28H32Cl4Ru2 and a molecular weight of 712.52 g/mol. Its IUPAC name is bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium).

Molecular Properties

Compound Namebis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)
PubChem CID11399852
Molecular FormulaC28H32Cl4Ru2
Molecular Weight712.52 g/mol
Exact Mass711.93
IUPAC Namebis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)
SMILESC1=CCC2Cc3ccccc3CC2C1.C1=CCC2Cc3ccccc3CC2C1.Cl[Ru]Cl.Cl[Ru]Cl
InChIInChI=1S/2C14H16.4ClH.2Ru/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;;;;;;/h2*1-6,13-14H,7-10H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyKTCGKJKYPSRCSW-UHFFFAOYSA-J
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.52
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)?
The IUPAC name of bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium) (CID 11399852) is bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium).
What is the SMILES notation for bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)?
The canonical SMILES for bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium) is C1=CCC2Cc3ccccc3CC2C1.C1=CCC2Cc3ccccc3CC2C1.Cl[Ru]Cl.Cl[Ru]Cl.
What is the InChIKey of bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)?
The InChIKey is KTCGKJKYPSRCSW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H16.4ClH.2Ru/c2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;;;;;;/h2*1-6,13-14H,7-10H2;4*1H;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium)?
bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium) has a molecular weight of 712.52 g/mol, XLogP of 9.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4,4a,9,9a,10-hexahydroanthracene);bis(dichlororuthenium) is sourced from PubChem (CID 11399852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).