4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium

C53H42IrN2-2 — CID 176775894

About 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium (PubChem CID 176775894) has the molecular formula C53H42IrN2-2 and a molecular weight of 899.15 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
• PubChem CID: 176775894
• Molecular Formula: C53H42IrN2-2
• Molecular Weight: 899.15 g/mol
• Exact Mass: 899.30
• IUPAC Name: 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3c5ccccc5ccc43)cc21.[Ir]
• InChI: InChI=1S/C32H22N.C21H20N.Ir/c1-32(2)29-10-6-5-9-26(29)27-14-12-21(19-30(27)32)31-28-16-15-23-22-8-4-3-7-20(22)11-13-24(23)25(28)17-18-33-31;1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h3-11,13-19H,1-2H3;4-10,12-15H,1-3H3;/q2*-1
• InChIKey: MHEOBYHDDODXCF-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium (CID 176775894) is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium.

What is the SMILES notation for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The canonical SMILES for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium is CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3c5ccccc5ccc43)cc21.[Ir].

What is the InChIKey of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The InChIKey is MHEOBYHDDODXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N.C21H20N.Ir/c1-32(2)29-10-6-5-9-26(29)27-14-12-21(19-30(27)32)31-28-16-15-23-22-8-4-3-7-20(22)11-13-24(23)25(28)17-18-33-31;1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h3-11,13-19H,1-2H3;4-10,12-15H,1-3H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium has a molecular weight of 899.15 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium is sourced from PubChem (CID 176775894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).