bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine

C94H79Cl2F3Ir6N10O8-6 — CID 158115692

IUPACbis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)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.Cc1cccnc1-c1[c-]cccc1.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12
InChIInChI=1S/C16H9N2.C14H9N2.C12H7F3N.C12H10N.2C10H6ClN2.4C5H8O2.6Ir/c1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;;/h2-7,9-11H;1-8,10H;1-4,6-8H;2-7,9H,1H3;2*1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyCSHACFHTMQNZOH-UHFFFAOYSA-N
MW2757.93 g/mol
LogP23.10
Rot. Bonds10

About bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine

bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 158115692) has the molecular formula C94H79Cl2F3Ir6N10O8-6 and a molecular weight of 2757.93 g/mol. Its IUPAC name is bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namebis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine
PubChem CID158115692
Molecular FormulaC94H79Cl2F3Ir6N10O8-6
Molecular Weight2757.93 g/mol
Exact Mass2760.32
IUPAC Namebis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)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.Cc1cccnc1-c1[c-]cccc1.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12
InChIInChI=1S/C16H9N2.C14H9N2.C12H7F3N.C12H10N.2C10H6ClN2.4C5H8O2.6Ir/c1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;;/h2-7,9-11H;1-8,10H;1-4,6-8H;2-7,9H,1H3;2*1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyCSHACFHTMQNZOH-UHFFFAOYSA-N
XLogP23.10
TPSA269.57 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002757.93
LogP ≤ 523.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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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Related Compounds

bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenyl-5-(trifluoromethyl)pyridine
CID 157109626
3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenyl-5-(trifluoromethyl)pyridine
CID 157552389
bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine
CID 158455382
3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 158773716
bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine
CID 159264711
bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine
CID 159564373
3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-phenyl-3-(trifluoromethyl)pyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 161079847
Bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(1-phenylisoquinoline);2-phenylpyridine;bis(2-phenylquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 161161277
bis(3-chloro-6-phenylpyridazine);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(2-phenyl-3-(trifluoromethyl)pyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 161774372
3-chloro-6-phenylpyridazine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyrazine
CID 159514929
4-(2,6-Dimethylphenyl)-2-phenylpyridine;4-fluoro-2-phenylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);5-methyl-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine;1-phenylpyrazole;tris(2-phenylpyridine)
CID 159749794
bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);3-methyl-2-(2H-naphthalen-2-id-1-yl)pyridine;2-(2H-naphthalen-2-id-1-yl)pyridine-3-carbonitrile;3-phenylpyridazine;tris(2-phenylpyridine)
CID 160095433

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine?
The IUPAC name of bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine (CID 158115692) is bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)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.Cc1cccnc1-c1[c-]cccc1.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.
What is the InChIKey of bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine?
The InChIKey is CSHACFHTMQNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2.C14H9N2.C12H7F3N.C12H10N.2C10H6ClN2.4C5H8O2.6Ir/c1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;;/h2-7,9-11H;1-8,10H;1-4,6-8H;2-7,9H,1H3;2*1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine?
bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 2757.93 g/mol, XLogP of 23.10, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-6-phenylpyridazine);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;3-methyl-2-phenylpyridine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).