3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)

C35H29IrN4O-3 — CID 140549181

IUPAC3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)
SMILESCc1cc(O)cc(C)c1/N=C/c1ccc[n-]1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N2O.2C11H8N.Ir/c1-9-6-12(16)7-10(2)13(9)15-8-11-4-3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8H,1-2H3,(H-,14,15,16);2*1-6,8-9H;/q3*-1;
InChIKeyGLNDIUDJDPXGJW-UHFFFAOYSA-N
MW713.86 g/mol
LogP7.81
Rot. Bonds4

About 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)

3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) (PubChem CID 140549181) has the molecular formula C35H29IrN4O-3 and a molecular weight of 713.86 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)
PubChem CID140549181
Molecular FormulaC35H29IrN4O-3
Molecular Weight713.86 g/mol
Exact Mass714.20
IUPAC Name3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)
SMILESCc1cc(O)cc(C)c1/N=C/c1ccc[n-]1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N2O.2C11H8N.Ir/c1-9-6-12(16)7-10(2)13(9)15-8-11-4-3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8H,1-2H3,(H-,14,15,16);2*1-6,8-9H;/q3*-1;
InChIKeyGLNDIUDJDPXGJW-UHFFFAOYSA-N
XLogP7.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)
CID 140549187
iridium;tris(2-phenylpyridine)
CID 23386734
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;2-phenylpyridine
CID 135967420
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
chlorozinc(1+);2-phenylpyridine
CID 59773311

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)?
The IUPAC name of 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) (CID 140549181) is 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) is Cc1cc(O)cc(C)c1/N=C/c1ccc[n-]1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)?
The InChIKey is GLNDIUDJDPXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O.2C11H8N.Ir/c1-9-6-12(16)7-10(2)13(9)15-8-11-4-3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8H,1-2H3,(H-,14,15,16);2*1-6,8-9H;/q3*-1;.
What are the key properties of 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine)?
3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) has a molecular weight of 713.86 g/mol, XLogP of 7.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pyrrol-1-id-2-ylmethylideneamino)phenol;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 140549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).