N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol

C94H98F3Ir3N6O5-3 — CID 160629366

IUPACN,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)(Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1
InChIInChI=1S/C29H21N2.2C18H14N.2C11H20O2.C7H9F3N2O.3Ir/c1-4-11-23(12-5-1)24-13-10-14-25(21-24)29-22-28(19-20-30-29)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27;2*1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(13,7(8,9)10)5-12-4-2-3-11-12;;;/h1-13,15-22H;2*2-8,10-13H,1H3;2*7,12H,1-6H3;2-4,13H,5H2,1H3;;;/q3*-1;;;;;;
InChIKeyXMPQSDSJFOKIJE-UHFFFAOYSA-N
MW2025.50 g/mol
LogP24.10
Rot. Bonds13

About N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol

N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol (PubChem CID 160629366) has the molecular formula C94H98F3Ir3N6O5-3 and a molecular weight of 2025.50 g/mol. Its IUPAC name is N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound NameN,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol
PubChem CID160629366
Molecular FormulaC94H98F3Ir3N6O5-3
Molecular Weight2025.50 g/mol
Exact Mass2026.65
IUPAC NameN,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)(Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1
InChIInChI=1S/C29H21N2.2C18H14N.2C11H20O2.C7H9F3N2O.3Ir/c1-4-11-23(12-5-1)24-13-10-14-25(21-24)29-22-28(19-20-30-29)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27;2*1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(13,7(8,9)10)5-12-4-2-3-11-12;;;/h1-13,15-22H;2*2-8,10-13H,1H3;2*7,12H,1-6H3;2-4,13H,5H2,1H3;;;/q3*-1;;;;;;
InChIKeyXMPQSDSJFOKIJE-UHFFFAOYSA-N
XLogP24.10
TPSA154.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.50
LogP ≤ 524.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol (CID 160629366) is N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)(Cn1cccn1)C(F)(F)F.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.
What is the InChIKey of N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is XMPQSDSJFOKIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N2.2C18H14N.2C11H20O2.C7H9F3N2O.3Ir/c1-4-11-23(12-5-1)24-13-10-14-25(21-24)29-22-28(19-20-30-29)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27;2*1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(13,7(8,9)10)5-12-4-2-3-11-12;;;/h1-13,15-22H;2*2-8,10-13H,1H3;2*7,12H,1-6H3;2-4,13H,5H2,1H3;;;/q3*-1;;;;;;.
What are the key properties of N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol?
N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 2025.50 g/mol, XLogP of 24.10, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 160629366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).