CID 164796295

C43H28IrN4+ — CID 164796295

IUPAC—
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir+3].[c-]1c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c13
InChIInChI=1S/C31H18N3.C12H10N.Ir/c1-2-9-21(10-3-1)32-20-33(30-16-7-6-15-29(30)32)22-17-18-28-26(19-22)25-13-8-12-24-23-11-4-5-14-27(23)34(28)31(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-18H;2-5,7-9H,1H3;/q2*-1;+3
InChIKeyCNEPSFOLWJRJIC-UHFFFAOYSA-N
MW792.94 g/mol
LogP9.51
Rot. Bonds3

About CID 164796295

CID 164796295 (PubChem CID 164796295) has the molecular formula C43H28IrN4+ and a molecular weight of 792.94 g/mol.

Molecular Properties

Compound NameCID 164796295
PubChem CID164796295
Molecular FormulaC43H28IrN4+
Molecular Weight792.94 g/mol
Exact Mass793.19
IUPAC Name—
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir+3].[c-]1c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c13
InChIInChI=1S/C31H18N3.C12H10N.Ir/c1-2-9-21(10-3-1)32-20-33(30-16-7-6-15-29(30)32)22-17-18-28-26(19-22)25-13-8-12-24-23-11-4-5-14-27(23)34(28)31(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-18H;2-5,7-9H,1H3;/q2*-1;+3
InChIKeyCNEPSFOLWJRJIC-UHFFFAOYSA-N
XLogP9.51
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164795970
CID 164795970
CID 164796124
CID 164796124
CID 164796179
CID 164796179
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 164796091
CID 164796091
CID 164796203
CID 164796203
CID 164795994
CID 164795994
CID 164795810
CID 164795810
CID 162074991
CID 162074991
CID 164796161
CID 164796161
CID 164796178
CID 164796178
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;6-methyl-7-phenyl-1,6,8-triazaheptacyclo[13.10.1.02,14.04,12.05,9.019,26.020,25]hexacosa-2(14),3,5(9),7,10,12,15,17,19(26),20,22,24-dodecaene
CID 176796362

Frequently Asked Questions

What is the IUPAC name of CID 164796295?
The IUPAC name of CID 164796295 (CID 164796295) is not available.
What is the SMILES notation for CID 164796295?
The canonical SMILES for CID 164796295 is Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3].[c-]1c(-n2[c-][n+](-c3ccccc3)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c13.
What is the InChIKey of CID 164796295?
The InChIKey is CNEPSFOLWJRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N3.C12H10N.Ir/c1-2-9-21(10-3-1)32-20-33(30-16-7-6-15-29(30)32)22-17-18-28-26(19-22)25-13-8-12-24-23-11-4-5-14-27(23)34(28)31(24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-18H;2-5,7-9H,1H3;/q2*-1;+3.
What are the key properties of CID 164796295?
CID 164796295 has a molecular weight of 792.94 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796295 is sourced from PubChem (CID 164796295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).