CID 165170389

C23H12IrNO2S- — CID 165170389

IUPAC—
SMILESO=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir]
InChIInChI=1S/C23H12NO2S.Ir/c25-27(26)20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)27;/h1-6,8-13H;/q-1;
InChIKeyKBTXFTPUNVVOHD-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.15
Rot. Bonds

About CID 165170389

CID 165170389 (PubChem CID 165170389) has the molecular formula C23H12IrNO2S- and a molecular weight of 558.64 g/mol.

Molecular Properties

Compound NameCID 165170389
PubChem CID165170389
Molecular FormulaC23H12IrNO2S-
Molecular Weight558.64 g/mol
Exact Mass559.02
IUPAC Name—
SMILESO=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir]
InChIInChI=1S/C23H12NO2S.Ir/c25-27(26)20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)27;/h1-6,8-13H;/q-1;
InChIKeyKBTXFTPUNVVOHD-UHFFFAOYSA-N
XLogP5.15
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 165170371
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CID 165170383
CID 165170283
CID 165170283
CID 165170330
CID 165170330
CID 165170229
CID 165170229
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
CID 165170372
CID 165170372
CID 165170222
CID 165170222
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CID 165170354

Frequently Asked Questions

What is the IUPAC name of CID 165170389?
The IUPAC name of CID 165170389 (CID 165170389) is not available.
What is the SMILES notation for CID 165170389?
The canonical SMILES for CID 165170389 is O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir].
What is the InChIKey of CID 165170389?
The InChIKey is KBTXFTPUNVVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NO2S.Ir/c25-27(26)20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)27;/h1-6,8-13H;/q-1;.
What are the key properties of CID 165170389?
CID 165170389 has a molecular weight of 558.64 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170389 is sourced from PubChem (CID 165170389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).