CID 162487235

C50H24N4OPdS2 — CID 162487235

About CID 162487235

CID 162487235 (PubChem CID 162487235) has the molecular formula C50H24N4OPdS2 and a molecular weight of 867.32 g/mol.

Molecular Properties

• Compound Name: CID 162487235
• PubChem CID: 162487235
• Molecular Formula: C50H24N4OPdS2
• Molecular Weight: 867.32 g/mol
• Exact Mass: 866.04
• IUPAC Name: —
• SMILES: [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2sc3ccccc3c21
• InChI: InChI=1S/C50H24N4OS2.Pd/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28;/h1-24H;/q-2;+2
• InChIKey: RCXNKIVKOWBABR-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 43.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.32
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162487235?

The IUPAC name of CID 162487235 (CID 162487235) is not available.

What is the SMILES notation for CID 162487235?

The canonical SMILES for CID 162487235 is [Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4sc5ccccc5c4c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2sc3ccccc3c21.

What is the InChIKey of CID 162487235?

The InChIKey is RCXNKIVKOWBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24N4OS2.Pd/c1-7-15-41-33(9-1)45-43(56-41)23-21-31-29-19-17-27(25-35(29)49-51-37-11-3-5-13-39(37)53(49)47(31)45)55-28-18-20-30-32-22-24-44-46(34-10-2-8-16-42(34)57-44)48(32)54-40-14-6-4-12-38(40)52-50(54)36(30)26-28;/h1-24H;/q-2;+2.

What are the key properties of CID 162487235?

CID 162487235 has a molecular weight of 867.32 g/mol, XLogP of 14.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162487235 is sourced from PubChem (CID 162487235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).