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

C47H33IrN3O-2 — CID 169077041

IUPAC5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccc2c(ccc3ccccc32)c1.[Ir]
InChIInChI=1S/C32H17N2O.C15H16N.Ir/c33-19-23-14-16-27-26-8-5-9-28(29-10-3-4-17-34-29)31(26)35-32(27)30(23)22-13-15-25-21(18-22)12-11-20-6-1-2-7-24(20)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-8,10-18H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOITZYMCQLKYXTI-UHFFFAOYSA-N
MW848.02 g/mol
LogP12.14
Rot. Bonds3

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

5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 169077041) has the molecular formula C47H33IrN3O-2 and a molecular weight of 848.02 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
PubChem CID169077041
Molecular FormulaC47H33IrN3O-2
Molecular Weight848.02 g/mol
Exact Mass848.23
IUPAC Name5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccc2c(ccc3ccccc32)c1.[Ir]
InChIInChI=1S/C32H17N2O.C15H16N.Ir/c33-19-23-14-16-27-26-8-5-9-28(29-10-3-4-17-34-29)31(26)35-32(27)30(23)22-13-15-25-21(18-22)12-11-20-6-1-2-7-24(20)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-8,10-18H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOITZYMCQLKYXTI-UHFFFAOYSA-N
XLogP12.14
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.02
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774663
5-tert-butyl-2-phenylpyridine;6-(5-fluoro-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774915
iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 165386049
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 169282640
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
iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 172542755
5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium
CID 166037578
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
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-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170930916
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
iridium;4-methyl-2-phenylpyridine;6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 162505740

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile (CID 169077041) is 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccc2c(ccc3ccccc32)c1.[Ir].
What is the InChIKey of 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
The InChIKey is OITZYMCQLKYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N2O.C15H16N.Ir/c33-19-23-14-16-27-26-8-5-9-28(29-10-3-4-17-34-29)31(26)35-32(27)30(23)22-13-15-25-21(18-22)12-11-20-6-1-2-7-24(20)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-8,10-18H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile?
5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 848.02 g/mol, XLogP of 12.14, 3 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;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 169077041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).