5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

C53H48IrN4O-2 — CID 168774663

About 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (PubChem CID 168774663) has the molecular formula C53H48IrN4O-2 and a molecular weight of 949.21 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• PubChem CID: 168774663
• Molecular Formula: C53H48IrN4O-2
• Molecular Weight: 949.21 g/mol
• Exact Mass: 949.35
• IUPAC Name: 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)ccc2c1oc1c(-c3ccccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C38H32N3O.C15H16N.Ir/c1-37(2,3)24-14-17-32-29(20-24)30-21-25(38(4,5)6)15-18-33(30)41(32)34-23(22-39)13-16-27-26-10-9-11-28(35(26)42-36(27)34)31-12-7-8-19-40-31;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h7-10,12-21H,1-6H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: VVWZYVKVKLWOQB-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.21
LogP ≤ 5	13.86
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 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The IUPAC name of 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (CID 168774663) is 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The canonical SMILES for 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)ccc2c1oc1c(-c3ccccn3)[c-]ccc12.[Ir].

What is the InChIKey of 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The InChIKey is VVWZYVKVKLWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N3O.C15H16N.Ir/c1-37(2,3)24-14-17-32-29(20-24)30-21-25(38(4,5)6)15-18-33(30)41(32)34-23(22-39)13-16-27-26-10-9-11-28(35(26)42-36(27)34)31-12-7-8-19-40-31;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h7-10,12-21H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium has a molecular weight of 949.21 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is sourced from PubChem (CID 168774663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).