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

Name: tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-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);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine

tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine (PubChem CID 157106271) has the molecular formula C93H70F11Ir3N24O6P6-3 and a molecular weight of 2591.22 g/mol. Its IUPAC name is tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine.

Molecular Properties

Compound Name	tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine
PubChem CID	157106271
Molecular Formula	C93H70F11Ir3N24O6P6-3
Molecular Weight	2591.22 g/mol
Exact Mass	2592.31
IUPAC Name	tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine
SMILES	Cc1cc(-c2nccc(F)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2ncccn2)[c-]c(C(F)(F)F)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1nccc(F)n1.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/3C20H17N5O2P2.2C11H6F4N3.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;1-6-4-7(5-8(17-6)11(13,14)15)10-16-3-2-9(12)18-10;1-6-7(10-16-5-4-9(12)18-10)2-3-8(17-6)11(13,14)15;1-7-5-8(10-15-3-2-4-16-10)6-9(17-7)11(12,13)14;;;/h31-16,26H;2-4H,1H3;3-5H,1H3;2-5H,1H3;;;/q;;;3*-1;;;
InChIKey	QKUHXCROWDEBME-UHFFFAOYSA-N
XLogP	15.03
TPSA	419.67 Å²
H-Bond Donors	3
H-Bond Acceptors	24
Rotatable Bonds	18
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2591.22
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine with MolForge

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Frequently Asked Questions

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

The IUPAC name of tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine (CID 157106271) is tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine.

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

The canonical SMILES for tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine is Cc1cc(-c2nccc(F)n2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2ncccn2)[c-]c(C(F)(F)F)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1nccc(F)n1.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);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine?

The InChIKey is QKUHXCROWDEBME-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H17N5O2P2.2C11H6F4N3.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;1-6-4-7(5-8(17-6)11(13,14)15)10-16-3-2-9(12)18-10;1-6-7(10-16-5-4-9(12)18-10)2-3-8(17-6)11(13,14)15;1-7-5-8(10-15-3-2-4-16-10)6-9(17-7)11(12,13)14;;;/h3*1-16,26H;2-4H,1H3;3-5H,1H3;2-5H,1H3;;;/q;;;3*-1;;;.

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

Where does this data come from?

All data for tris(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);4-fluoro-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-fluoro-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;tris(iridium);2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine is sourced from PubChem (CID 157106271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).