CID 164796124

C37H24IrN4+ — CID 164796124

IUPAC—
SMILESC[n+]1[c-]n(-c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H16N3.C11H8N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14H,1H3;1-6,8-9H;/q2*-1;+3
InChIKeyDHOWSFMCXSNYKY-UHFFFAOYSA-N
MW716.84 g/mol
LogP7.75
Rot. Bonds2

About CID 164796124

CID 164796124 (PubChem CID 164796124) has the molecular formula C37H24IrN4+ and a molecular weight of 716.84 g/mol.

Molecular Properties

Compound NameCID 164796124
PubChem CID164796124
Molecular FormulaC37H24IrN4+
Molecular Weight716.84 g/mol
Exact Mass717.16
IUPAC Name—
SMILESC[n+]1[c-]n(-c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H16N3.C11H8N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14H,1H3;1-6,8-9H;/q2*-1;+3
InChIKeyDHOWSFMCXSNYKY-UHFFFAOYSA-N
XLogP7.75
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 57.75
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 164796295
CID 164796295
CID 164796133
CID 164796133
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
CID 164796091
CID 164796091
CID 164796161
CID 164796161
CID 164796179
CID 164796179
CID 164795893
CID 164795893
CID 164795994
CID 164795994
CID 164795877
CID 164795877
CID 164796105
CID 164796105
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
CID 161087600
CID 164803355
CID 164803355

Frequently Asked Questions

What is the IUPAC name of CID 164796124?
The IUPAC name of CID 164796124 (CID 164796124) is not available.
What is the SMILES notation for CID 164796124?
The canonical SMILES for CID 164796124 is C[n+]1[c-]n(-c2[c-]c3c(cc2)c2cccc4c5ccccc5n3c24)c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164796124?
The InChIKey is DHOWSFMCXSNYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N3.C11H8N.Ir/c1-27-16-28(24-12-5-4-11-23(24)27)17-13-14-19-21-9-6-8-20-18-7-2-3-10-22(18)29(26(20)21)25(19)15-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14H,1H3;1-6,8-9H;/q2*-1;+3.
What are the key properties of CID 164796124?
CID 164796124 has a molecular weight of 716.84 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796124 is sourced from PubChem (CID 164796124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).