CID 164727995

C24H26IrNO2S- — CID 164727995

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC(C)c1cc2c3c(nccc3c1)-c1[c-]csc1C2(C)C.[Ir]
InChIInChI=1S/C19H18NS.C5H8O2.Ir/c1-11(2)13-9-12-5-7-20-17-14-6-8-21-18(14)19(3,4)15(10-13)16(12)17;1-4(6)3-5(2)7;/h5,7-11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLIQUFKVDDWDKDK-LWFKIUJUSA-N
MW584.76 g/mol
LogP6.56
Rot. Bonds2

About CID 164727995

CID 164727995 (PubChem CID 164727995) has the molecular formula C24H26IrNO2S- and a molecular weight of 584.76 g/mol.

Molecular Properties

Compound NameCID 164727995
PubChem CID164727995
Molecular FormulaC24H26IrNO2S-
Molecular Weight584.76 g/mol
Exact Mass585.13
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC(C)c1cc2c3c(nccc3c1)-c1[c-]csc1C2(C)C.[Ir]
InChIInChI=1S/C19H18NS.C5H8O2.Ir/c1-11(2)13-9-12-5-7-20-17-14-6-8-21-18(14)19(3,4)15(10-13)16(12)17;1-4(6)3-5(2)7;/h5,7-11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLIQUFKVDDWDKDK-LWFKIUJUSA-N
XLogP6.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
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(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
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bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
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Frequently Asked Questions

What is the IUPAC name of CID 164727995?
The IUPAC name of CID 164727995 (CID 164727995) is not available.
What is the SMILES notation for CID 164727995?
The canonical SMILES for CID 164727995 is CC(=O)/C=C(/C)O.CC(C)c1cc2c3c(nccc3c1)-c1[c-]csc1C2(C)C.[Ir].
What is the InChIKey of CID 164727995?
The InChIKey is LIQUFKVDDWDKDK-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H18NS.C5H8O2.Ir/c1-11(2)13-9-12-5-7-20-17-14-6-8-21-18(14)19(3,4)15(10-13)16(12)17;1-4(6)3-5(2)7;/h5,7-11H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164727995?
CID 164727995 has a molecular weight of 584.76 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164727995 is sourced from PubChem (CID 164727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).