2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)

C98H90F2Ir4N3O8-5 — CID 160961239

IUPAC2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]cc(F)c(-c2ccccc2)c1F.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)c(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H14F2.C19H16N.2C18H14N.4C5H8O2.4Ir/c1-15-13-17-9-5-6-10-18(17)14-20(15)19-11-12-21(24)22(23(19)25)16-7-3-2-4-8-16;1-14-11-15(2)19(20-13-14)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2*1-14-7-6-12-19-18(14)17-11-5-10-16(13-17)15-8-3-2-4-9-15;4*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-9,11-13H,1-2H3;2*2-10,12-13H,1H3;4*3,6H,1-2H3;;;;/q-2;3*-1;;;;;;;;
InChIKeyHJOFLDPLYHAUQW-UHFFFAOYSA-N
MW2244.67 g/mol
LogP24.38
Rot. Bonds12

About 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)

2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) (PubChem CID 160961239) has the molecular formula C98H90F2Ir4N3O8-5 and a molecular weight of 2244.67 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Name2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)
PubChem CID160961239
Molecular FormulaC98H90F2Ir4N3O8-5
Molecular Weight2244.67 g/mol
Exact Mass2246.52
IUPAC Name2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]cc(F)c(-c2ccccc2)c1F.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)c(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H14F2.C19H16N.2C18H14N.4C5H8O2.4Ir/c1-15-13-17-9-5-6-10-18(17)14-20(15)19-11-12-21(24)22(23(19)25)16-7-3-2-4-8-16;1-14-11-15(2)19(20-13-14)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2*1-14-7-6-12-19-18(14)17-11-5-10-16(13-17)15-8-3-2-4-9-15;4*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-9,11-13H,1-2H3;2*2-10,12-13H,1H3;4*3,6H,1-2H3;;;;/q-2;3*-1;;;;;;;;
InChIKeyHJOFLDPLYHAUQW-UHFFFAOYSA-N
XLogP24.38
TPSA187.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.67
LogP ≤ 524.38
H-Bond Donors ≤ 54
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 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) with MolForge

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Related Compounds

4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)
CID 160771146
3,5-dimethyl-2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;3-(2,6-dimethylphenyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxy-5,5-dimethylhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-methyl-2-(3-methyl-5-phenylbenzene-2-id-1-yl)-1,5-naphthyridine;3-(2-methylphenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 162096504
2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine;iridium
CID 140587226
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
CID 155628758
2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 161144340
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 158770789
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
CID 155626083
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158305909
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 164733704

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)?
The IUPAC name of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) (CID 160961239) is 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine).
What is the SMILES notation for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)?
The canonical SMILES for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]cc(F)c(-c2ccccc2)c1F.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)c(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)?
The InChIKey is HJOFLDPLYHAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2.C19H16N.2C18H14N.4C5H8O2.4Ir/c1-15-13-17-9-5-6-10-18(17)14-20(15)19-11-12-21(24)22(23(19)25)16-7-3-2-4-8-16;1-14-11-15(2)19(20-13-14)18-10-6-9-17(12-18)16-7-4-3-5-8-16;2*1-14-7-6-12-19-18(14)17-11-5-10-16(13-17)15-8-3-2-4-9-15;4*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-9,11-13H,1-2H3;2*2-10,12-13H,1H3;4*3,6H,1-2H3;;;;/q-2;3*-1;;;;;;;;.
What are the key properties of 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine)?
2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) has a molecular weight of 2244.67 g/mol, XLogP of 24.38, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-3-methyl-1H-naphthalen-1-ide;3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 160961239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).