CID 156655248

C28H21IrNO4PS- — CID 156655248

IUPAC—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c(-c4ccccn4)cc(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C23H13NO2PS.C5H8O2.Ir/c28-27-21-10-3-1-8-17(21)25-19-13-15(16-7-5-6-12-24-16)14-20(23(19)27)26-18-9-2-4-11-22(18)27;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIFBRXYQTBHCYJV-LWFKIUJUSA-N
MW690.74 g/mol
LogP5.55
Rot. Bonds2

About CID 156655248

CID 156655248 (PubChem CID 156655248) has the molecular formula C28H21IrNO4PS- and a molecular weight of 690.74 g/mol.

Molecular Properties

Compound NameCID 156655248
PubChem CID156655248
Molecular FormulaC28H21IrNO4PS-
Molecular Weight690.74 g/mol
Exact Mass691.06
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c(-c4ccccn4)cc(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C23H13NO2PS.C5H8O2.Ir/c28-27-21-10-3-1-8-17(21)25-19-13-15(16-7-5-6-12-24-16)14-20(23(19)27)26-18-9-2-4-11-22(18)27;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIFBRXYQTBHCYJV-LWFKIUJUSA-N
XLogP5.55
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156655248?
The IUPAC name of CID 156655248 (CID 156655248) is not available.
What is the SMILES notation for CID 156655248?
The canonical SMILES for CID 156655248 is CC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c(-c4ccccn4)cc(c31)Oc1ccccc12.[Ir].
What is the InChIKey of CID 156655248?
The InChIKey is IFBRXYQTBHCYJV-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H13NO2PS.C5H8O2.Ir/c28-27-21-10-3-1-8-17(21)25-19-13-15(16-7-5-6-12-24-16)14-20(23(19)27)26-18-9-2-4-11-22(18)27;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655248?
CID 156655248 has a molecular weight of 690.74 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655248 is sourced from PubChem (CID 156655248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).