CID 163462834

C7H4HgN11O6Pb2 — CID 163462834

IUPAC—
SMILES[C-]#[N+]O[Hg].[N-]=[N+]=C1C=CC(O)=C([N+](=O)[O-])C1[N+](=O)[O-].[N-]=[N+]=N[Pb]N=[N+]=[N-].[Pb]
InChIInChI=1S/C6H4N4O5.CNO.Hg.2N3.2Pb/c7-8-3-1-2-4(11)6(10(14)15)5(3)9(12)13;1-2-3;;2*1-3-2;;/h1-2,5,11H;;;;;;/q;-1;+1;2*-1;;+2
InChIKeyBQBKEOLQQFJPSU-UHFFFAOYSA-N
MW953.17 g/mol
LogP0.98
Rot. Bonds4

About CID 163462834

CID 163462834 (PubChem CID 163462834) has the molecular formula C7H4HgN11O6Pb2 and a molecular weight of 953.17 g/mol.

Molecular Properties

Compound NameCID 163462834
PubChem CID163462834
Molecular FormulaC7H4HgN11O6Pb2
Molecular Weight953.17 g/mol
Exact Mass955.96
IUPAC Name—
SMILES[C-]#[N+]O[Hg].[N-]=[N+]=C1C=CC(O)=C([N+](=O)[O-])C1[N+](=O)[O-].[N-]=[N+]=N[Pb]N=[N+]=[N-].[Pb]
InChIInChI=1S/C6H4N4O5.CNO.Hg.2N3.2Pb/c7-8-3-1-2-4(11)6(10(14)15)5(3)9(12)13;1-2-3;;2*1-3-2;;/h1-2,5,11H;;;;;;/q;-1;+1;2*-1;;+2
InChIKeyBQBKEOLQQFJPSU-UHFFFAOYSA-N
XLogP0.98
TPSA254.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500953.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163462834?
The IUPAC name of CID 163462834 (CID 163462834) is not available.
What is the SMILES notation for CID 163462834?
The canonical SMILES for CID 163462834 is [C-]#[N+]O[Hg].[N-]=[N+]=C1C=CC(O)=C([N+](=O)[O-])C1[N+](=O)[O-].[N-]=[N+]=N[Pb]N=[N+]=[N-].[Pb].
What is the InChIKey of CID 163462834?
The InChIKey is BQBKEOLQQFJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O5.CNO.Hg.2N3.2Pb/c7-8-3-1-2-4(11)6(10(14)15)5(3)9(12)13;1-2-3;;2*1-3-2;;/h1-2,5,11H;;;;;;/q;-1;+1;2*-1;;+2.
What are the key properties of CID 163462834?
CID 163462834 has a molecular weight of 953.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163462834 is sourced from PubChem (CID 163462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).