tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine — IUPAC name, SMILES, InChIKey & properties

Name: tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine

tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine (PubChem CID 159351715) has the molecular formula C97H78F9Ir3N22O6P6-3 and a molecular weight of 2581.32 g/mol. Its IUPAC name is tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine.

Molecular Properties

Compound Name	tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine
PubChem CID	159351715
Molecular Formula	C97H78F9Ir3N22O6P6-3
Molecular Weight	2581.32 g/mol
Exact Mass	2582.37
IUPAC Name	tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine
SMILES	Cc1ccc(-c2[c-]c(C(F)(F)F)nc(C)c2)nc1.Cc1ccc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncccn1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir]
InChI	InChI=1S/3C20H17N5O2P2.2C13H10F3N2.C11H7F3N3.3Ir/c326-28(17-1-9-21-10-2-17,18-3-11-22-12-4-18)25-29(27,19-5-13-23-14-6-19)20-7-15-24-16-8-20;1-8-3-5-11(17-7-8)10-4-6-12(13(14,15)16)18-9(10)2;1-8-3-4-11(17-7-8)10-5-9(2)18-12(6-10)13(14,15)16;1-7-8(10-15-5-2-6-16-10)3-4-9(17-7)11(12,13)14;;;/h31-16,26H;3,5-7H,1-2H3;3-5,7H,1-2H3;2,4-6H,1H3;;;/q;;;3*-1;;;
InChIKey	OZTMWCCOICKQPM-UHFFFAOYSA-N
XLogP	16.58
TPSA	393.89 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	18
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2581.32
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine?

The IUPAC name of tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine (CID 159351715) is tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine.

What is the SMILES notation for tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine?

The canonical SMILES for tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine is Cc1ccc(-c2[c-]c(C(F)(F)F)nc(C)c2)nc1.Cc1ccc(-c2[c-]cc(C(F)(F)F)nc2C)nc1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncccn1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine?

The InChIKey is OZTMWCCOICKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H17N5O2P2.2C13H10F3N2.C11H7F3N3.3Ir/c3*26-28(17-1-9-21-10-2-17,18-3-11-22-12-4-18)25-29(27,19-5-13-23-14-6-19)20-7-15-24-16-8-20;1-8-3-5-11(17-7-8)10-4-6-12(13(14,15)16)18-9(10)2;1-8-3-4-11(17-7-8)10-5-9(2)18-12(6-10)13(14,15)16;1-7-8(10-15-5-2-6-16-10)3-4-9(17-7)11(12,13)14;;;/h3*1-16,26H;3,5-7H,1-2H3;3-5,7H,1-2H3;2,4-6H,1H3;;;/q;;;3*-1;;;.

What are the key properties of tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine?

Where does this data come from?

All data for tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tris(iridium);2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine is sourced from PubChem (CID 159351715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).