CID 162030975

C12H4BaCl8O2 — CID 162030975

IUPAC—
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1cc(Cl)c(Cl)cc1Cl.[Ba]
InChIInChI=1S/C6HCl5O.C6H3Cl3O.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-3-1-5(9)6(10)2-4(3)8;/h12H;1-2,10H;
InChIKeyYWADLBYZQRAVID-UHFFFAOYSA-N
MW601.11 g/mol
LogP7.63
Rot. Bonds

About CID 162030975

CID 162030975 (PubChem CID 162030975) has the molecular formula C12H4BaCl8O2 and a molecular weight of 601.11 g/mol.

Molecular Properties

Compound NameCID 162030975
PubChem CID162030975
Molecular FormulaC12H4BaCl8O2
Molecular Weight601.11 g/mol
Exact Mass597.68
IUPAC Name—
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1cc(Cl)c(Cl)cc1Cl.[Ba]
InChIInChI=1S/C6HCl5O.C6H3Cl3O.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-3-1-5(9)6(10)2-4(3)8;/h12H;1-2,10H;
InChIKeyYWADLBYZQRAVID-UHFFFAOYSA-N
XLogP7.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162030975?
The IUPAC name of CID 162030975 (CID 162030975) is not available.
What is the SMILES notation for CID 162030975?
The canonical SMILES for CID 162030975 is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1cc(Cl)c(Cl)cc1Cl.[Ba].
What is the InChIKey of CID 162030975?
The InChIKey is YWADLBYZQRAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C6H3Cl3O.Ba/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-3-1-5(9)6(10)2-4(3)8;/h12H;1-2,10H;.
What are the key properties of CID 162030975?
CID 162030975 has a molecular weight of 601.11 g/mol, XLogP of 7.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162030975 is sourced from PubChem (CID 162030975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).