iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)

C71H50IrN5O2 — CID 59800902

About iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)

iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde) (PubChem CID 59800902) has the molecular formula C71H50IrN5O2 and a molecular weight of 1197.43 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde).

Molecular Properties

• Compound Name: iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)
• PubChem CID: 59800902
• Molecular Formula: C71H50IrN5O2
• Molecular Weight: 1197.43 g/mol
• Exact Mass: 1197.36
• IUPAC Name: iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)
• SMILES: O=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.O=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C30H21N2O.C11H8N.Ir/c2*33-22-23-12-16-28(17-13-23)32(27-9-2-1-3-10-27)29-18-14-24(15-19-29)25-7-6-8-26(21-25)30-11-4-5-20-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-7,9-22H;1-6,8-9H;/q3*-1;+3
• InChIKey: RZIQWMJXLIOWKQ-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 79.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.43
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)?

The IUPAC name of iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde) (CID 59800902) is iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde).

What is the SMILES notation for iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)?

The canonical SMILES for iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde) is O=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.O=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)?

The InChIKey is RZIQWMJXLIOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H21N2O.C11H8N.Ir/c2*33-22-23-12-16-28(17-13-23)32(27-9-2-1-3-10-27)29-18-14-24(15-19-29)25-7-6-8-26(21-25)30-11-4-5-20-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-7,9-22H;1-6,8-9H;/q3*-1;+3.

What are the key properties of iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)?

iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde) has a molecular weight of 1197.43 g/mol, XLogP of 17.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde) is sourced from PubChem (CID 59800902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).