CID 162487117

C30H16N4OPdS — CID 162487117

IUPAC—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2ccnc32)cccc1-n1cccn1
InChIInChI=1S/C30H16N4OS.Pd/c1-2-8-26-24(7-1)28-27(36-26)12-11-23-22-10-9-21(18-25(22)30-31-14-16-33(30)29(23)28)35-20-6-3-5-19(17-20)34-15-4-13-32-34;/h1-16H;/q-2;+2
InChIKeyLZBLFQSIHMZUGO-UHFFFAOYSA-N
MW586.97 g/mol
LogP7.58
Rot. Bonds3

About CID 162487117

CID 162487117 (PubChem CID 162487117) has the molecular formula C30H16N4OPdS and a molecular weight of 586.97 g/mol.

Molecular Properties

Compound NameCID 162487117
PubChem CID162487117
Molecular FormulaC30H16N4OPdS
Molecular Weight586.97 g/mol
Exact Mass586.01
IUPAC Name—
SMILES[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2ccnc32)cccc1-n1cccn1
InChIInChI=1S/C30H16N4OS.Pd/c1-2-8-26-24(7-1)28-27(36-26)12-11-23-22-10-9-21(18-25(22)30-31-14-16-33(30)29(23)28)35-20-6-3-5-19(17-20)34-15-4-13-32-34;/h1-16H;/q-2;+2
InChIKeyLZBLFQSIHMZUGO-UHFFFAOYSA-N
XLogP7.58
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.97
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162487117?
The IUPAC name of CID 162487117 (CID 162487117) is not available.
What is the SMILES notation for CID 162487117?
The canonical SMILES for CID 162487117 is [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2ccnc32)cccc1-n1cccn1.
What is the InChIKey of CID 162487117?
The InChIKey is LZBLFQSIHMZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N4OS.Pd/c1-2-8-26-24(7-1)28-27(36-26)12-11-23-22-10-9-21(18-25(22)30-31-14-16-33(30)29(23)28)35-20-6-3-5-19(17-20)34-15-4-13-32-34;/h1-16H;/q-2;+2.
What are the key properties of CID 162487117?
CID 162487117 has a molecular weight of 586.97 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162487117 is sourced from PubChem (CID 162487117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).