CID 165170354

C24H18IrNO3S- — CID 165170354

IUPAC—
SMILESCC(=O)/C=C(/C)O.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir]
InChIInChI=1S/C19H10NOS.C5H8O2.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDBYNTBLXNCGPLG-LWFKIUJUSA-N
MW592.70 g/mol
LogP5.37
Rot. Bonds1

About CID 165170354

CID 165170354 (PubChem CID 165170354) has the molecular formula C24H18IrNO3S- and a molecular weight of 592.70 g/mol.

Molecular Properties

Compound NameCID 165170354
PubChem CID165170354
Molecular FormulaC24H18IrNO3S-
Molecular Weight592.70 g/mol
Exact Mass593.06
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir]
InChIInChI=1S/C19H10NOS.C5H8O2.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDBYNTBLXNCGPLG-LWFKIUJUSA-N
XLogP5.37
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.37
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 165170330
CID 165170330
CID 165170372
CID 165170372
CID 165170383
CID 165170383
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
CID 165170279
CID 165170279
CID 59522714
CID 59522714
CID 165170371
CID 165170371
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
CID 165170297
CID 165170297
CID 164814733
CID 164814733
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301

Frequently Asked Questions

What is the IUPAC name of CID 165170354?
The IUPAC name of CID 165170354 (CID 165170354) is not available.
What is the SMILES notation for CID 165170354?
The canonical SMILES for CID 165170354 is CC(=O)/C=C(/C)O.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir].
What is the InChIKey of CID 165170354?
The InChIKey is DBYNTBLXNCGPLG-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H10NOS.C5H8O2.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 165170354?
CID 165170354 has a molecular weight of 592.70 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170354 is sourced from PubChem (CID 165170354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).