CID 164796203

C41H31IrN4 — CID 164796203

IUPAC—
SMILESCc1cc(C)cc(N2C=CN(c3[c-]cc4c(c3)c3cccc5c6ccccc6n4c35)[CH-]2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C29H21N3.C12H10N.Ir/c1-19-14-20(2)16-22(15-19)31-13-12-30(18-31)21-10-11-28-26(17-21)25-8-5-7-24-23-6-3-4-9-27(23)32(28)29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-9,11-18H,1-2H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyZBHJLSXUDFJNBH-UHFFFAOYSA-N
MW771.94 g/mol
LogP10.03
Rot. Bonds3

About CID 164796203

CID 164796203 (PubChem CID 164796203) has the molecular formula C41H31IrN4 and a molecular weight of 771.94 g/mol.

Molecular Properties

Compound NameCID 164796203
PubChem CID164796203
Molecular FormulaC41H31IrN4
Molecular Weight771.94 g/mol
Exact Mass772.22
IUPAC Name—
SMILESCc1cc(C)cc(N2C=CN(c3[c-]cc4c(c3)c3cccc5c6ccccc6n4c35)[CH-]2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C29H21N3.C12H10N.Ir/c1-19-14-20(2)16-22(15-19)31-13-12-30(18-31)21-10-11-28-26(17-21)25-8-5-7-24-23-6-3-4-9-27(23)32(28)29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-9,11-18H,1-2H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyZBHJLSXUDFJNBH-UHFFFAOYSA-N
XLogP10.03
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.94
LogP ≤ 510.03
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 164795970
CID 164795970
CID 164795877
CID 164795877
CID 164796091
CID 164796091
CID 164795810
CID 164795810
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
CID 164796179
CID 164796179
CID 164796295
CID 164796295
CID 164803221
CID 164803221
CID 164795893
CID 164795893
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
CID 164803154
CID 164803154
CID 164803445
CID 164803445

Frequently Asked Questions

What is the IUPAC name of CID 164796203?
The IUPAC name of CID 164796203 (CID 164796203) is not available.
What is the SMILES notation for CID 164796203?
The canonical SMILES for CID 164796203 is Cc1cc(C)cc(N2C=CN(c3[c-]cc4c(c3)c3cccc5c6ccccc6n4c35)[CH-]2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of CID 164796203?
The InChIKey is ZBHJLSXUDFJNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3.C12H10N.Ir/c1-19-14-20(2)16-22(15-19)31-13-12-30(18-31)21-10-11-28-26(17-21)25-8-5-7-24-23-6-3-4-9-27(23)32(28)29(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-9,11-18H,1-2H3;2-5,7-9H,1H3;/q-2;-1;+3.
What are the key properties of CID 164796203?
CID 164796203 has a molecular weight of 771.94 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796203 is sourced from PubChem (CID 164796203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).