bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158250723) has the molecular formula C88H61F10Ir5N11O6S-6 and a molecular weight of 2551.66 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name	bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID	158250723
Molecular Formula	C88H61F10Ir5N11O6S-6
Molecular Weight	2551.66 g/mol
Exact Mass	2554.25
IUPAC Name	bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILES	CC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccsc1-c1nccc2ccccc12
InChI	InChI=1S/C15H10N.C13H9F3N.C13H8NS.2C11H6F2N.C8H4F3N4.2C6H5NO2.C5H8O2.5Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;212-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;28-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-6,8-11H;2-7H,1H3;1-5,7-9H;21-4,6-7H;1-4H;21-4H,(H,8,9);3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKey	ICGQDWZBNNQRCG-UHFFFAOYSA-N
XLogP	21.09
TPSA	254.90 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.66
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158250723) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C=C(C)O.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccsc1-c1nccc2ccccc12.

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is ICGQDWZBNNQRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H9F3N.C13H8NS.2C11H6F2N.C8H4F3N4.2C6H5NO2.C5H8O2.5Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-6,8-11H;2-7H,1H3;1-5,7-9H;2*1-4,6-7H;1-4H;2*1-4H,(H,8,9);3,6H,1-2H3;;;;;/q6*-1;;;;;;;;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylquinoline;bis(pyridine-2-carboxylic acid);1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158250723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).