CID 164796179

C35H27IrN4 — CID 164796179

IUPAC—
SMILESCC(C)N1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H19N3.C11H8N.Ir/c1-16(2)25-12-13-26(15-25)17-10-11-23-21(14-17)20-8-5-7-19-18-6-3-4-9-22(18)27(23)24(19)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-16H,1-2H3;1-6,8-9H;/q-2;-1;+3
InChIKeyGQPFTSODRFPRKA-UHFFFAOYSA-N
MW695.85 g/mol
LogP8.30
Rot. Bonds3

About CID 164796179

CID 164796179 (PubChem CID 164796179) has the molecular formula C35H27IrN4 and a molecular weight of 695.85 g/mol.

Molecular Properties

Compound NameCID 164796179
PubChem CID164796179
Molecular FormulaC35H27IrN4
Molecular Weight695.85 g/mol
Exact Mass696.19
IUPAC Name—
SMILESCC(C)N1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H19N3.C11H8N.Ir/c1-16(2)25-12-13-26(15-25)17-10-11-23-21(14-17)20-8-5-7-19-18-6-3-4-9-22(18)27(23)24(19)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-16H,1-2H3;1-6,8-9H;/q-2;-1;+3
InChIKeyGQPFTSODRFPRKA-UHFFFAOYSA-N
XLogP8.30
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 58.30
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 164795994
CID 164795994
CID 164795970
CID 164795970
CID 164795893
CID 164795893
CID 164795877
CID 164795877
CID 164796295
CID 164796295
CID 164796105
CID 164796105
CID 164796203
CID 164796203
CID 164796124
CID 164796124
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
CID 164796091
CID 164796091
CID 164796133
CID 164796133
CID 164796161
CID 164796161

Frequently Asked Questions

What is the IUPAC name of CID 164796179?
The IUPAC name of CID 164796179 (CID 164796179) is not available.
What is the SMILES notation for CID 164796179?
The canonical SMILES for CID 164796179 is CC(C)N1C=CN(c2[c-]c3c4cccc5c6ccccc6n(c3cc2)c45)[CH-]1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164796179?
The InChIKey is GQPFTSODRFPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3.C11H8N.Ir/c1-16(2)25-12-13-26(15-25)17-10-11-23-21(14-17)20-8-5-7-19-18-6-3-4-9-22(18)27(23)24(19)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-16H,1-2H3;1-6,8-9H;/q-2;-1;+3.
What are the key properties of CID 164796179?
CID 164796179 has a molecular weight of 695.85 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796179 is sourced from PubChem (CID 164796179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).