5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium

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

5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium (PubChem CID 168794153) has the molecular formula C50H39IrN5O-2 and a molecular weight of 918.11 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium.

Molecular Properties

Compound Name	5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
PubChem CID	168794153
Molecular Formula	C50H39IrN5O-2
Molecular Weight	918.11 g/mol
Exact Mass	918.28
IUPAC Name	5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
SMILES	CC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.N#Cc1ccc2c3ccccc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c2c1.[Ir]
InChI	InChI=1S/C31H15N4O.C19H24N.Ir/c32-17-19-11-13-22-21-6-1-2-10-27(21)35(28(22)16-19)29-20(18-33)12-14-24-23-7-5-8-25(30(23)36-31(24)29)26-9-3-4-15-34-26;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h1-7,9-16H;7,9-13H,1-6H3;/q2*-1;
InChIKey	YNIJRDLKAIDCIM-UHFFFAOYSA-N
XLogP	12.43
TPSA	91.43 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium?

The IUPAC name of 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium (CID 168794153) is 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium.

What is the SMILES notation for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium?

The canonical SMILES for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium is CC(C)(C)c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.N#Cc1ccc2c3ccccc3n(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c2c1.[Ir].

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

The InChIKey is YNIJRDLKAIDCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15N4O.C19H24N.Ir/c32-17-19-11-13-22-21-6-1-2-10-27(21)35(28(22)16-19)29-20(18-33)12-14-24-23-7-5-8-25(30(23)36-31(24)29)26-9-3-4-15-34-26;1-18(2,3)15-9-7-14(8-10-15)17-12-11-16(13-20-17)19(4,5)6;/h1-7,9-16H;7,9-13H,1-6H3;/q2*-1;.

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

5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium has a molecular weight of 918.11 g/mol, XLogP of 12.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium is sourced from PubChem (CID 168794153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).