1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium

C43H36IrN5O- — CID 155647707

About 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium

1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium (PubChem CID 155647707) has the molecular formula C43H36IrN5O- and a molecular weight of 831.01 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium
• PubChem CID: 155647707
• Molecular Formula: C43H36IrN5O-
• Molecular Weight: 831.01 g/mol
• Exact Mass: 831.26
• IUPAC Name: 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium
• SMILES: [C-]#[N+]c1cc[c-]c(-c2nc(C#N)cn2-c2c(C(C)C)cc(-c3ccnc4c3oc3ccc(-c5ccc(C(C)C)cc5)cc34)cc2C(C)C)c1.[Ir]
• InChI: InChI=1S/C43H36N5O.Ir/c1-25(2)28-11-13-29(14-12-28)30-15-16-39-38(20-30)40-42(49-39)35(17-18-46-40)32-21-36(26(3)4)41(37(22-32)27(5)6)48-24-34(23-44)47-43(48)31-9-8-10-33(19-31)45-7;/h8,10-22,24-27H,1-6H3;/q-1
• InChIKey: PZAYQAWDPHYZQP-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 72.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium?

The IUPAC name of 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium (CID 155647707) is 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium is [C-]#[N+]c1cc[c-]c(-c2nc(C#N)cn2-c2c(C(C)C)cc(-c3ccnc4c3oc3ccc(-c5ccc(C(C)C)cc5)cc34)cc2C(C)C)c1.[Ir].

What is the InChIKey of 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium?

The InChIKey is PZAYQAWDPHYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N5O.Ir/c1-25(2)28-11-13-29(14-12-28)30-15-16-39-38(20-30)40-42(49-39)35(17-18-46-40)32-21-36(26(3)4)41(37(22-32)27(5)6)48-24-34(23-44)47-43(48)31-9-8-10-33(19-31)45-7;/h8,10-22,24-27H,1-6H3;/q-1;.

What are the key properties of 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium?

1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium has a molecular weight of 831.01 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)-4-[8-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-2-(3-isocyanobenzene-6-id-1-yl)imidazole-4-carbonitrile;iridium is sourced from PubChem (CID 155647707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).