5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium

C57H50IrN2-2 — CID 176775831

About 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium

5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium (PubChem CID 176775831) has the molecular formula C57H50IrN2-2 and a molecular weight of 955.26 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
• PubChem CID: 176775831
• Molecular Formula: C57H50IrN2-2
• Molecular Weight: 955.26 g/mol
• Exact Mass: 955.36
• IUPAC Name: 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
• SMILES: CC(C)(C)c1cc(-c2ccc(-c3[c-]cccc3)nc2)cc(C(C)(C)C)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3c5ccccc5ccc43)cc21.[Ir]
• InChI: InChI=1S/C32H22N.C25H28N.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;1-24(2,3)21-14-20(15-22(16-21)25(4,5)6)19-12-13-23(26-17-19)18-10-8-7-9-11-18;/h3-11,13-19H,1-2H3;7-10,12-17H,1-6H3;/q2*-1
• InChIKey: FXKVUVMWOMKAMU-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	15.12
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 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The IUPAC name of 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium (CID 176775831) is 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium.

What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The canonical SMILES for 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium is CC(C)(C)c1cc(-c2ccc(-c3[c-]cccc3)nc2)cc(C(C)(C)C)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4c3ccc3c5ccccc5ccc43)cc21.[Ir].

What is the InChIKey of 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

The InChIKey is FXKVUVMWOMKAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N.C25H28N.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;1-24(2,3)21-14-20(15-22(16-21)25(4,5)6)19-12-13-23(26-17-19)18-10-8-7-9-11-18;/h3-11,13-19H,1-2H3;7-10,12-17H,1-6H3;/q2*-1;.

What are the key properties of 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium?

5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium has a molecular weight of 955.26 g/mol, XLogP of 15.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium is sourced from PubChem (CID 176775831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).