5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

C57H56IrN4O-2 — CID 176851685

About 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (PubChem CID 176851685) has the molecular formula C57H56IrN4O-2 and a molecular weight of 1005.32 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• PubChem CID: 176851685
• Molecular Formula: C57H56IrN4O-2
• Molecular Weight: 1005.32 g/mol
• Exact Mass: 1005.41
• IUPAC Name: 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]ccc(C(C)(C)C)c2)nc1.CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c2c1.[Ir]
• InChI: InChI=1S/C38H32N3O.C19H24N.Ir/c1-37(2,3)24-14-17-26-27-18-15-25(38(4,5)6)21-33(27)41(32(26)20-24)34-23(22-39)13-16-29-28-10-9-11-30(35(28)42-36(29)34)31-12-7-8-19-40-31;1-18(2,3)15-9-7-8-14(12-15)17-11-10-16(13-20-17)19(4,5)6;/h7-10,12-21H,1-6H3;7,9-13H,1-6H3;/q2*-1
• InChIKey: PQCSMPKLCMVTPV-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.32
LogP ≤ 5	15.15
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-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The IUPAC name of 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (CID 176851685) is 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-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-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The canonical SMILES for 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is CC(C)(C)c1ccc(-c2[c-]ccc(C(C)(C)C)c2)nc1.CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c2c1.[Ir].

What is the InChIKey of 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The InChIKey is PQCSMPKLCMVTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N3O.C19H24N.Ir/c1-37(2,3)24-14-17-26-27-18-15-25(38(4,5)6)21-33(27)41(32(26)20-24)34-23(22-39)13-16-29-28-10-9-11-30(35(28)42-36(29)34)31-12-7-8-19-40-31;1-18(2,3)15-9-7-8-14(12-15)17-11-10-16(13-20-17)19(4,5)6;/h7-10,12-21H,1-6H3;7,9-13H,1-6H3;/q2*-1;.

What are the key properties of 5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium has a molecular weight of 1005.32 g/mol, XLogP of 15.15, 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-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is sourced from PubChem (CID 176851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).