CID 165170283

C33H23FIrN2O2S-2 — CID 165170283

IUPAC—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccc(F)cc13.[Ir]
InChIInChI=1S/C19H9FNO2S.C14H14N.Ir/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)24(17,22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-2,4-10H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyYSTXIKHSPXKJTP-UHFFFAOYSA-N
MW722.84 g/mol
LogP7.61
Rot. Bonds1

About CID 165170283

CID 165170283 (PubChem CID 165170283) has the molecular formula C33H23FIrN2O2S-2 and a molecular weight of 722.84 g/mol.

Molecular Properties

Compound NameCID 165170283
PubChem CID165170283
Molecular FormulaC33H23FIrN2O2S-2
Molecular Weight722.84 g/mol
Exact Mass723.11
IUPAC Name—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccc(F)cc13.[Ir]
InChIInChI=1S/C19H9FNO2S.C14H14N.Ir/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)24(17,22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-2,4-10H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyYSTXIKHSPXKJTP-UHFFFAOYSA-N
XLogP7.61
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 165170283 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 165170229
CID 165170229
CID 165170389
CID 165170389
CID 176880931
CID 176880931
CID 176881105
CID 176881105
CID 165170279
CID 165170279
CID 165170264
CID 165170264
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenylpyridine;iridium
CID 164802710
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
CID 171746784
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828555
8-[2-(1,1-dideuterio-2,2-dimethylpropyl)-3-methylthieno[2,3-c]pyridin-7-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168828319
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829040

Frequently Asked Questions

What is the IUPAC name of CID 165170283?
The IUPAC name of CID 165170283 (CID 165170283) is not available.
What is the SMILES notation for CID 165170283?
The canonical SMILES for CID 165170283 is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccc(F)cc13.[Ir].
What is the InChIKey of CID 165170283?
The InChIKey is YSTXIKHSPXKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9FNO2S.C14H14N.Ir/c20-12-6-5-11-9-17-18-13(15(11)10-12)7-8-21-19(18)14-3-1-2-4-16(14)24(17,22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-2,4-10H;4-6,8-9H,1-3H3;/q2*-1;.
What are the key properties of CID 165170283?
CID 165170283 has a molecular weight of 722.84 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170283 is sourced from PubChem (CID 165170283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).