CID 58385596

C36H24N6Pb — CID 58385596

IUPAC—
SMILES[Pb].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.Pb/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;
InChIKeyLVAWMWYPNOVRIJ-UHFFFAOYSA-N
MW747.83 g/mol
LogP7.97
Rot. Bonds

About CID 58385596

CID 58385596 (PubChem CID 58385596) has the molecular formula C36H24N6Pb and a molecular weight of 747.83 g/mol.

Molecular Properties

Compound NameCID 58385596
PubChem CID58385596
Molecular FormulaC36H24N6Pb
Molecular Weight747.83 g/mol
Exact Mass748.18
IUPAC Name—
SMILES[Pb].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.Pb/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;
InChIKeyLVAWMWYPNOVRIJ-UHFFFAOYSA-N
XLogP7.97
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.83
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58385596?
The IUPAC name of CID 58385596 (CID 58385596) is not available.
What is the SMILES notation for CID 58385596?
The canonical SMILES for CID 58385596 is [Pb].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of CID 58385596?
The InChIKey is LVAWMWYPNOVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N2.Pb/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;.
What are the key properties of CID 58385596?
CID 58385596 has a molecular weight of 747.83 g/mol, XLogP of 7.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58385596 is sourced from PubChem (CID 58385596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).