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

C45H39IrN3O-2 — CID 166037578

IUPAC5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1c(-c2ccc(C3CCCCC3)cc2)ccc2c1oc1c(-c3ccccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C30H23N2O.C15H16N.Ir/c31-19-27-23(22-14-12-21(13-15-22)20-7-2-1-3-8-20)16-17-25-24-9-6-10-26(29(24)33-30(25)27)28-11-4-5-18-32-28;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-6,9,11-18,20H,1-3,7-8H2;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFYQCXMHTKJTWDS-UHFFFAOYSA-N
MW830.04 g/mol
LogP11.88
Rot. Bonds4

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

5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium (PubChem CID 166037578) has the molecular formula C45H39IrN3O-2 and a molecular weight of 830.04 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium.

Molecular Properties

Compound Name5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium
PubChem CID166037578
Molecular FormulaC45H39IrN3O-2
Molecular Weight830.04 g/mol
Exact Mass830.27
IUPAC Name5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1c(-c2ccc(C3CCCCC3)cc2)ccc2c1oc1c(-c3ccccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C30H23N2O.C15H16N.Ir/c31-19-27-23(22-14-12-21(13-15-22)20-7-2-1-3-8-20)16-17-25-24-9-6-10-26(29(24)33-30(25)27)28-11-4-5-18-32-28;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-6,9,11-18,20H,1-3,7-8H2;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFYQCXMHTKJTWDS-UHFFFAOYSA-N
XLogP11.88
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)silane
CID 155608565
5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 167365946
5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169077041
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
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-(4-cyclohexylphenyl)-2-deuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170931137
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 166051734
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 167357599
5-tert-butyl-2-phenylpyridine;6-(5-fluoro-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774915
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
[6-(5-cyclohexyl-2-pyridinyl)-7H-dibenzofuran-7-id-4-yl]-trimethylsilane;iridium;2-phenyl-5-propan-2-ylpyridine
CID 155608944
[6-(5-cyclohexyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
CID 155608882

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium?
The IUPAC name of 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium (CID 166037578) is 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium.
What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium?
The canonical SMILES for 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1c(-c2ccc(C3CCCCC3)cc2)ccc2c1oc1c(-c3ccccn3)[c-]ccc12.[Ir].
What is the InChIKey of 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium?
The InChIKey is FYQCXMHTKJTWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2O.C15H16N.Ir/c31-19-27-23(22-14-12-21(13-15-22)20-7-2-1-3-8-20)16-17-25-24-9-6-10-26(29(24)33-30(25)27)28-11-4-5-18-32-28;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-6,9,11-18,20H,1-3,7-8H2;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium?
5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium has a molecular weight of 830.04 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium is sourced from PubChem (CID 166037578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).