CID 18961568

C28H8Cl12O8Pb-4 — CID 18961568

IUPAC—
SMILESO=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.[Pb]
InChIInChI=1S/4C7H3Cl3O2.Pb/c4*8-4-2-1-3(7(11)12)5(9)6(4)10;/h4*1-2H,(H,11,12);/p-4
InChIKeyBESGLWBWNZGHGX-UHFFFAOYSA-J
MW1105.00 g/mol
LogP7.66
Rot. Bonds4

About CID 18961568

CID 18961568 (PubChem CID 18961568) has the molecular formula C28H8Cl12O8Pb-4 and a molecular weight of 1105.00 g/mol.

Molecular Properties

Compound NameCID 18961568
PubChem CID18961568
Molecular FormulaC28H8Cl12O8Pb-4
Molecular Weight1105.00 g/mol
Exact Mass1099.63
IUPAC Name—
SMILESO=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.[Pb]
InChIInChI=1S/4C7H3Cl3O2.Pb/c4*8-4-2-1-3(7(11)12)5(9)6(4)10;/h4*1-2H,(H,11,12);/p-4
InChIKeyBESGLWBWNZGHGX-UHFFFAOYSA-J
XLogP7.66
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.00
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 18961568?
The IUPAC name of CID 18961568 (CID 18961568) is not available.
What is the SMILES notation for CID 18961568?
The canonical SMILES for CID 18961568 is O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.O=C([O-])c1ccc(Cl)c(Cl)c1Cl.[Pb].
What is the InChIKey of CID 18961568?
The InChIKey is BESGLWBWNZGHGX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H3Cl3O2.Pb/c4*8-4-2-1-3(7(11)12)5(9)6(4)10;/h4*1-2H,(H,11,12);/p-4.
What are the key properties of CID 18961568?
CID 18961568 has a molecular weight of 1105.00 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18961568 is sourced from PubChem (CID 18961568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).