iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)

C54H36IrN3O3 — CID 59800891

IUPACiridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)
SMILESO=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*20-13-14-5-4-8-16(11-14)17-9-10-18(19-12-17)15-6-2-1-3-7-15;/h3*1-6,8-13H;/q3*-1;+3
InChIKeyRUIOTJLNNMITSJ-UHFFFAOYSA-N
MW967.12 g/mol
LogP12.08
Rot. Bonds9

About iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)

iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde) (PubChem CID 59800891) has the molecular formula C54H36IrN3O3 and a molecular weight of 967.12 g/mol. Its IUPAC name is iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde).

Molecular Properties

Compound Nameiridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)
PubChem CID59800891
Molecular FormulaC54H36IrN3O3
Molecular Weight967.12 g/mol
Exact Mass967.24
IUPAC Nameiridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)
SMILESO=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*20-13-14-5-4-8-16(11-14)17-9-10-18(19-12-17)15-6-2-1-3-7-15;/h3*1-6,8-13H;/q3*-1;+3
InChIKeyRUIOTJLNNMITSJ-UHFFFAOYSA-N
XLogP12.08
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)?
The IUPAC name of iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde) (CID 59800891) is iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde).
What is the SMILES notation for iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)?
The canonical SMILES for iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde) is O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.O=Cc1cccc(-c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)?
The InChIKey is RUIOTJLNNMITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12NO.Ir/c3*20-13-14-5-4-8-16(11-14)17-9-10-18(19-12-17)15-6-2-1-3-7-15;/h3*1-6,8-13H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)?
iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde) has a molecular weight of 967.12 g/mol, XLogP of 12.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde) is sourced from PubChem (CID 59800891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).