5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile

C56H48F2IrN4-2 — CID 171051702

IUPAC5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3ccc4cc(C#N)ccc4c3c2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2[c-]cc(F)cc2F)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C40H32N3.C16H16F2N.Ir/c1-25(2)34-22-32(28-10-6-5-7-11-28)23-35(26(3)4)39(34)43-38-13-9-8-12-37(38)42-40(43)31-18-16-29-15-17-30-20-27(24-41)14-19-33(30)36(29)21-31;1-16(2,3)9-11-4-7-15(19-10-11)13-6-5-12(17)8-14(13)18;/h5-17,19-23,25-26H,1-4H3;4-5,7-8,10H,9H2,1-3H3;/q2*-1;/i;9D2;
InChIKeyGSCJRSHFRLHENY-KSLUYEMGSA-N
MW1009.25 g/mol
LogP15.00
Rot. Bonds7

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile (PubChem CID 171051702) has the molecular formula C56H48F2IrN4-2 and a molecular weight of 1009.25 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile.

Molecular Properties

Compound Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile
PubChem CID171051702
Molecular FormulaC56H48F2IrN4-2
Molecular Weight1009.25 g/mol
Exact Mass1009.36
IUPAC Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3ccc4cc(C#N)ccc4c3c2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2[c-]cc(F)cc2F)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C40H32N3.C16H16F2N.Ir/c1-25(2)34-22-32(28-10-6-5-7-11-28)23-35(26(3)4)39(34)43-38-13-9-8-12-37(38)42-40(43)31-18-16-29-15-17-30-20-27(24-41)14-19-33(30)36(29)21-31;1-16(2,3)9-11-4-7-15(19-10-11)13-6-5-12(17)8-14(13)18;/h5-17,19-23,25-26H,1-4H3;4-5,7-8,10H,9H2,1-3H3;/q2*-1;/i;9D2;
InChIKeyGSCJRSHFRLHENY-KSLUYEMGSA-N
XLogP15.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.25
LogP ≤ 515.00
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

CID 177095630
CID 177095630
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
CID 171051555
CID 167355196
CID 167355196
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537668
2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169301690
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 164760406
[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;5-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156671942
CID 171461698
CID 171461698
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile
CID 169301791
CID 157087846
CID 157087846
2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659244
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658690

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile?
The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile (CID 171051702) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile.
What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile?
The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3ccc4cc(C#N)ccc4c3c2)nc2ccccc21.[2H]C([2H])(c1ccc(-c2[c-]cc(F)cc2F)nc1)C(C)(C)C.[Ir].
What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile?
The InChIKey is GSCJRSHFRLHENY-KSLUYEMGSA-N. The full InChI is InChI=1S/C40H32N3.C16H16F2N.Ir/c1-25(2)34-22-32(28-10-6-5-7-11-28)23-35(26(3)4)39(34)43-38-13-9-8-12-37(38)42-40(43)31-18-16-29-15-17-30-20-27(24-41)14-19-33(30)36(29)21-31;1-16(2,3)9-11-4-7-15(19-10-11)13-6-5-12(17)8-14(13)18;/h5-17,19-23,25-26H,1-4H3;4-5,7-8,10H,9H2,1-3H3;/q2*-1;/i;9D2;.
What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile?
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile has a molecular weight of 1009.25 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-phenanthren-7-ide-2-carbonitrile is sourced from PubChem (CID 171051702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).