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

C78H67Cl2F6Ir5N8O8-5 — CID 159564373

IUPACbis(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12
InChIInChI=1S/C14H9N2.2C12H7F3N.2C10H6ClN2.4C5H8O2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-8,10H;1-5,7-8H;1-4,6-8H;2*1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyICVJSZFLYWWWBL-UHFFFAOYSA-N
MW2390.42 g/mol
LogP19.56
Rot. Bonds9

About 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

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 (PubChem CID 159564373) has the molecular formula C78H67Cl2F6Ir5N8O8-5 and a molecular weight of 2390.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159564373
Molecular FormulaC78H67Cl2F6Ir5N8O8-5
Molecular Weight2390.42 g/mol
Exact Mass2392.25
IUPAC Namebis(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12
InChIInChI=1S/C14H9N2.2C12H7F3N.2C10H6ClN2.4C5H8O2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-8,10H;1-5,7-8H;1-4,6-8H;2*1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyICVJSZFLYWWWBL-UHFFFAOYSA-N
XLogP19.56
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.42
LogP ≤ 519.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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
hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(5-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide
CID 157946496
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
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;5-hexyl-2-phenylpyridine;4-hydroxypent-3-en-2-one;undecakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine;1-(4-octylbenzene-6-id-1-yl)isoquinoline;2-(4-octylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 161014109
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(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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;5-hexyl-2-phenylpyridine;4-hydroxypent-3-en-2-one;decakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine;2-(4-octylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 161792144
2-(4-Tert-butylbenzene-6-id-1-yl)pyridine;tris(5-tert-butyl-2-phenylpyridine);tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)pyridine;tris(5-hexyl-2-phenylpyridine);4-hydroxypent-3-en-2-one;hexakis(iridium);tetrakis(iridium(3+));2-(4-octylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 161928319
2-(4-Tert-butylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-phenylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;5-hexyl-2-phenylpyridine;4-hydroxypent-3-en-2-one;decakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine
CID 161943424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[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);pentakis(iridium);2-(1H-naphthalen-1-id-2-yl)pyrazine;2-phenyl-3-(trifluoromethyl)pyridine;2-phenyl-5-(trifluoromethyl)pyridine?
The InChIKey is ICVJSZFLYWWWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N2.2C12H7F3N.2C10H6ClN2.4C5H8O2.5Ir/c1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-7-4-8-16-11(10)9-5-2-1-3-6-9;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;4*1-4(6)3-5(2)7;;;;;/h1-8,10H;1-5,7-8H;1-4,6-8H;2*1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2390.42 g/mol, XLogP of 19.56, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159564373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).