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

C71H49IrN4O2 — CID 59800928

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

4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59800928) has the molecular formula C71H49IrN4O2 and a molecular weight of 1182.42 g/mol. Its IUPAC name is 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59800928
• Molecular Formula: C71H49IrN4O2
• Molecular Weight: 1182.42 g/mol
• Exact Mass: 1182.35
• IUPAC Name: 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine)
• SMILES: O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(-c3cccc(-c4cccc(-c5cccc(-c6cc[c-]c(-c7ccccn7)c6)c5)c4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C49H33N2O2.2C11H8N.Ir/c52-33-35-16-22-46(23-17-35)51(47-24-18-36(34-53)19-25-47)48-26-20-37(21-27-48)38-7-3-8-39(29-38)40-9-4-10-41(30-40)42-11-5-12-43(31-42)44-13-6-14-45(32-44)49-15-1-2-28-50-49;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-13,15-34H;2*1-6,8-9H;/q3*-1;+3
• InChIKey: ITJTYRFCPTZWHD-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.42
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine) (CID 59800928) is 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine).

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

The canonical SMILES for 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine) is O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(-c3cccc(-c4cccc(-c5cccc(-c6cc[c-]c(-c7ccccn7)c6)c5)c4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is ITJTYRFCPTZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N2O2.2C11H8N.Ir/c52-33-35-16-22-46(23-17-35)51(47-24-18-36(34-53)19-25-47)48-26-20-37(21-27-48)38-7-3-8-39(29-38)40-9-4-10-41(30-40)42-11-5-12-43(31-42)44-13-6-14-45(32-44)49-15-1-2-28-50-49;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-13,15-34H;2*1-6,8-9H;/q3*-1;+3.

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

4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1182.42 g/mol, XLogP of 17.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).