iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)

C48H34IrN6O-2 — CID 169049656

IUPACiridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)
SMILESCc1ccc(-n2c(-c3ccc(O)cc3)nc3c4cccnc4c4ncccc4c32)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H18N4O.2C11H8N.Ir/c1-16-6-10-18(11-7-16)30-25-21-5-3-15-28-23(21)22-20(4-2-14-27-22)24(25)29-26(30)17-8-12-19(31)13-9-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,31H,1H3;2*1-6,8-9H;/q;2*-1;
InChIKeyPMXMRNVDDUYSHQ-UHFFFAOYSA-N
MW903.06 g/mol
LogP10.90
Rot. Bonds4

About iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)

iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine) (PubChem CID 169049656) has the molecular formula C48H34IrN6O-2 and a molecular weight of 903.06 g/mol. Its IUPAC name is iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)
PubChem CID169049656
Molecular FormulaC48H34IrN6O-2
Molecular Weight903.06 g/mol
Exact Mass903.24
IUPAC Nameiridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)
SMILESCc1ccc(-n2c(-c3ccc(O)cc3)nc3c4cccnc4c4ncccc4c32)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H18N4O.2C11H8N.Ir/c1-16-6-10-18(11-7-16)30-25-21-5-3-15-28-23(21)22-20(4-2-14-27-22)24(25)29-26(30)17-8-12-19(31)13-9-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,31H,1H3;2*1-6,8-9H;/q;2*-1;
InChIKeyPMXMRNVDDUYSHQ-UHFFFAOYSA-N
XLogP10.90
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 71767861
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CID 129269074
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Frequently Asked Questions

What is the IUPAC name of iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)?
The IUPAC name of iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine) (CID 169049656) is iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine).
What is the SMILES notation for iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)?
The canonical SMILES for iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine) is Cc1ccc(-n2c(-c3ccc(O)cc3)nc3c4cccnc4c4ncccc4c32)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)?
The InChIKey is PMXMRNVDDUYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O.2C11H8N.Ir/c1-16-6-10-18(11-7-16)30-25-21-5-3-15-28-23(21)22-20(4-2-14-27-22)24(25)29-26(30)17-8-12-19(31)13-9-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,31H,1H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine)?
iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine) has a molecular weight of 903.06 g/mol, XLogP of 10.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-[3-(4-methylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]phenol;bis(2-phenylpyridine) is sourced from PubChem (CID 169049656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).