iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile

C77H44IrN5 — CID 153458013

About iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile

iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile (PubChem CID 153458013) has the molecular formula C77H44IrN5 and a molecular weight of 1231.45 g/mol. Its IUPAC name is iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile
• PubChem CID: 153458013
• Molecular Formula: C77H44IrN5
• Molecular Weight: 1231.45 g/mol
• Exact Mass: 1231.32
• IUPAC Name: iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile
• SMILES: [C-]#[N+]c1cc[c-]c(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]ccc(C#N)c5)nc4)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cn2)c1.[Ir+3]
• InChI: InChI=1S/C77H44N5.Ir/c1-79-60-22-16-21-54(43-60)76-38-35-56(48-81-76)62-24-6-8-26-64(62)58-40-57(63-25-7-5-23-61(63)55-34-37-75(80-47-55)53-20-15-17-50(39-53)46-78)41-59(42-58)65-27-9-10-28-66(65)74-49-82-77(51-18-3-2-4-19-51)45-72(74)52-33-36-71-69-31-12-11-29-67(69)68-30-13-14-32-70(68)73(71)44-52;/h2-18,22-45,47-49H;/q-3;+3
• InChIKey: BFVGHJUIPCBFTM-UHFFFAOYSA-N
• XLogP: 19.82
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.45
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile?

The IUPAC name of iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile (CID 153458013) is iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile.

What is the SMILES notation for iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile?

The canonical SMILES for iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile is [C-]#[N+]c1cc[c-]c(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5[c-]ccc(C#N)c5)nc4)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cn2)c1.[Ir+3].

What is the InChIKey of iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile?

The InChIKey is BFVGHJUIPCBFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H44N5.Ir/c1-79-60-22-16-21-54(43-60)76-38-35-56(48-81-76)62-24-6-8-26-64(62)58-40-57(63-25-7-5-23-61(63)55-34-37-75(80-47-55)53-20-15-17-50(39-53)46-78)41-59(42-58)65-27-9-10-28-66(65)74-49-82-77(51-18-3-2-4-19-51)45-72(74)52-33-36-71-69-31-12-11-29-67(69)68-30-13-14-32-70(68)73(71)44-52;/h2-18,22-45,47-49H;/q-3;+3.

What are the key properties of iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile?

iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile has a molecular weight of 1231.45 g/mol, XLogP of 19.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile is sourced from PubChem (CID 153458013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).