CID 164795893

C33H23IrN4 — CID 164795893

IUPAC—
SMILESCN1C=CN(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H15N3.C11H8N.Ir/c1-23-12-13-24(14-23)19-10-5-11-20-21(19)17-8-4-7-16-15-6-2-3-9-18(15)25(20)22(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyNILTUWWYJADGPE-UHFFFAOYSA-N
MW667.79 g/mol
LogP7.53
Rot. Bonds2

About CID 164795893

CID 164795893 (PubChem CID 164795893) has the molecular formula C33H23IrN4 and a molecular weight of 667.79 g/mol.

Molecular Properties

Compound NameCID 164795893
PubChem CID164795893
Molecular FormulaC33H23IrN4
Molecular Weight667.79 g/mol
Exact Mass668.16
IUPAC Name—
SMILESCN1C=CN(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H15N3.C11H8N.Ir/c1-23-12-13-24(14-23)19-10-5-11-20-21(19)17-8-4-7-16-15-6-2-3-9-18(15)25(20)22(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q-2;-1;+3
InChIKeyNILTUWWYJADGPE-UHFFFAOYSA-N
XLogP7.53
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164796105
CID 164796105
CID 164796179
CID 164796179
CID 164795970
CID 164795970
CID 164795994
CID 164795994
CID 164796133
CID 164796133
CID 164795877
CID 164795877
CID 164796124
CID 164796124
CID 164796203
CID 164796203
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
CID 161087600
CID 164796161
CID 164796161

Frequently Asked Questions

What is the IUPAC name of CID 164795893?
The IUPAC name of CID 164795893 (CID 164795893) is not available.
What is the SMILES notation for CID 164795893?
The canonical SMILES for CID 164795893 is CN1C=CN(c2[c-]ccc3c2c2cccc4c5ccccc5n3c42)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164795893?
The InChIKey is NILTUWWYJADGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3.C11H8N.Ir/c1-23-12-13-24(14-23)19-10-5-11-20-21(19)17-8-4-7-16-15-6-2-3-9-18(15)25(20)22(16)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-9,11-14H,1H3;1-6,8-9H;/q-2;-1;+3.
What are the key properties of CID 164795893?
CID 164795893 has a molecular weight of 667.79 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795893 is sourced from PubChem (CID 164795893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).