CID 156655298

C27H20IrN2O2PS2- — CID 156655298

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2
InChIInChI=1S/C22H12N2PS2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJQMGQLVZVYMPBI-LWFKIUJUSA-N
MW691.79 g/mol
LogP5.67
Rot. Bonds2

About CID 156655298

CID 156655298 (PubChem CID 156655298) has the molecular formula C27H20IrN2O2PS2- and a molecular weight of 691.79 g/mol.

Molecular Properties

Compound NameCID 156655298
PubChem CID156655298
Molecular FormulaC27H20IrN2O2PS2-
Molecular Weight691.79 g/mol
Exact Mass692.03
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2
InChIInChI=1S/C22H12N2PS2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJQMGQLVZVYMPBI-LWFKIUJUSA-N
XLogP5.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 55.67
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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CID 156655411
CID 156655622
CID 156655622
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
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CID 58162321
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
CID 158242954
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
CID 156655380
CID 156655380
CID 156655248
CID 156655248
2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
CID 170922925
(Z)-4-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 58963787

Frequently Asked Questions

What is the IUPAC name of CID 156655298?
The IUPAC name of CID 156655298 (CID 156655298) is not available.
What is the SMILES notation for CID 156655298?
The canonical SMILES for CID 156655298 is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2.
What is the InChIKey of CID 156655298?
The InChIKey is JQMGQLVZVYMPBI-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12N2PS2.C5H8O2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;1-4(6)3-5(2)7;/h1-11,13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655298?
CID 156655298 has a molecular weight of 691.79 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655298 is sourced from PubChem (CID 156655298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).