2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium

C44H56IrN2-2 — CID 140789866

About 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium

2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium (PubChem CID 140789866) has the molecular formula C44H56IrN2-2 and a molecular weight of 805.16 g/mol. Its IUPAC name is 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium.

Molecular Properties

• Compound Name: 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium
• PubChem CID: 140789866
• Molecular Formula: C44H56IrN2-2
• Molecular Weight: 805.16 g/mol
• Exact Mass: 805.41
• IUPAC Name: 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium
• SMILES: CC1(C)CC(C)(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1.CC1(C)CC(C)(C)c2cnc(-c3[c-]cccc3)cc2C(C)(C)C1.[Ir]
• InChI: InChI=1S/2C22H28N.Ir/c1-20(2)14-21(3,4)17-11-10-16(19-9-7-8-12-23-19)13-18(17)22(5,6)15-20;1-20(2)14-21(3,4)17-12-19(16-10-8-7-9-11-16)23-13-18(17)22(5,6)15-20;/h7-9,11-13H,14-15H2,1-6H3;7-10,12-13H,14-15H2,1-6H3;/q2*-1
• InChIKey: DIZSJOKUMZYYOJ-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.16
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium?

The IUPAC name of 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium (CID 140789866) is 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium.

What is the SMILES notation for 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium?

The canonical SMILES for 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium is CC1(C)CC(C)(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1.CC1(C)CC(C)(C)c2cnc(-c3[c-]cccc3)cc2C(C)(C)C1.[Ir].

What is the InChIKey of 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium?

The InChIKey is DIZSJOKUMZYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N.Ir/c1-20(2)14-21(3,4)17-11-10-16(19-9-7-8-12-23-19)13-18(17)22(5,6)15-20;1-20(2)14-21(3,4)17-12-19(16-10-8-7-9-11-16)23-13-18(17)22(5,6)15-20;/h7-9,11-13H,14-15H2,1-6H3;7-10,12-13H,14-15H2,1-6H3;/q2*-1;.

What are the key properties of 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium?

2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium has a molecular weight of 805.16 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium is sourced from PubChem (CID 140789866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).