CID 168721177

C26H14N2OPtS — CID 168721177

IUPAC—
SMILES[Pt+2].[c-]1ccccc1-c1cccc(Oc2[c-]c3c4ncccc4sc3c3ccccc23)n1
InChIInChI=1S/C26H14N2OS.Pt/c1-2-8-17(9-3-1)21-12-6-14-24(28-21)29-22-16-20-25-23(13-7-15-27-25)30-26(20)19-11-5-4-10-18(19)22;/h1-8,10-15H;/q-2;+2
InChIKeyVPWHEJOPVJBTNI-UHFFFAOYSA-N
MW597.56 g/mol
LogP7.05
Rot. Bonds3

About CID 168721177

CID 168721177 (PubChem CID 168721177) has the molecular formula C26H14N2OPtS and a molecular weight of 597.56 g/mol.

Molecular Properties

Compound NameCID 168721177
PubChem CID168721177
Molecular FormulaC26H14N2OPtS
Molecular Weight597.56 g/mol
Exact Mass597.05
IUPAC Name—
SMILES[Pt+2].[c-]1ccccc1-c1cccc(Oc2[c-]c3c4ncccc4sc3c3ccccc23)n1
InChIInChI=1S/C26H14N2OS.Pt/c1-2-8-17(9-3-1)21-12-6-14-24(28-21)29-22-16-20-25-23(13-7-15-27-25)30-26(20)19-11-5-4-10-18(19)22;/h1-8,10-15H;/q-2;+2
InChIKeyVPWHEJOPVJBTNI-UHFFFAOYSA-N
XLogP7.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168721177?
The IUPAC name of CID 168721177 (CID 168721177) is not available.
What is the SMILES notation for CID 168721177?
The canonical SMILES for CID 168721177 is [Pt+2].[c-]1ccccc1-c1cccc(Oc2[c-]c3c4ncccc4sc3c3ccccc23)n1.
What is the InChIKey of CID 168721177?
The InChIKey is VPWHEJOPVJBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2OS.Pt/c1-2-8-17(9-3-1)21-12-6-14-24(28-21)29-22-16-20-25-23(13-7-15-27-25)30-26(20)19-11-5-4-10-18(19)22;/h1-8,10-15H;/q-2;+2.
What are the key properties of CID 168721177?
CID 168721177 has a molecular weight of 597.56 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168721177 is sourced from PubChem (CID 168721177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).