iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol

C35H29IrN4O — CID 59294210

IUPACiridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol
SMILESOc1ccc(CC/N=C/c2ccc[n-]2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N2O.2C11H8N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8,10H,7,9H2,(H-,14,15,16);2*1-6,8-9H;/q3*-1;+3
InChIKeyNUPGUOIRIXLQSN-UHFFFAOYSA-N
MW713.86 g/mol
LogP7.11
Rot. Bonds6

About iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol

iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol (PubChem CID 59294210) has the molecular formula C35H29IrN4O and a molecular weight of 713.86 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol
PubChem CID59294210
Molecular FormulaC35H29IrN4O
Molecular Weight713.86 g/mol
Exact Mass714.20
IUPAC Nameiridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol
SMILESOc1ccc(CC/N=C/c2ccc[n-]2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N2O.2C11H8N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8,10H,7,9H2,(H-,14,15,16);2*1-6,8-9H;/q3*-1;+3
InChIKeyNUPGUOIRIXLQSN-UHFFFAOYSA-N
XLogP7.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 57.11
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'}

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Related Compounds

4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
4-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091039
copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
4-[2-[2-(4-Methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenol
CID 136659643
Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
2-[2-(4-Hydroxyphenyl)ethyl]-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
CID 136490211
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
CID 139049074
Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene]hydrazinato]copper(II)
CID 139069835
Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene]hydrazinato}nickel(II)
CID 139070223
bis((NE,1Z)-2-hydroxy-N-(1-pyridin-2-ylethylidene)benzenecarbohydrazonate);iron(2+)
CID 139161499
bis((NE,1Z)-2-hydroxy-N-[phenyl(pyridin-2-yl)methylidene]benzenecarbohydrazonate);iron(2+)
CID 139161500
bis((NE,1Z)-4-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);iron(2+)
CID 139181447

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol (CID 59294210) is iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol is Oc1ccc(CC/N=C/c2ccc[n-]2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol?
The InChIKey is NUPGUOIRIXLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O.2C11H8N.Ir/c16-13-5-3-11(4-6-13)7-9-14-10-12-2-1-8-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8,10H,7,9H2,(H-,14,15,16);2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol?
iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol has a molecular weight of 713.86 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol is sourced from PubChem (CID 59294210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).