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

C86H81Cl2F3Ir5N9O8-5 — CID 157109626

IUPACbis(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1
InChIInChI=1S/2C14H9N2.C12H7F3N.C11H20O2.2C10H6ClN2.3C5H8O2.5Ir/c1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;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(2,3)8(12)7-9(13)11(4,5)6;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;3*1-4(6)3-5(2)7;;;;;/h1-7,9-10H;1-8,10H;1-4,6-8H;7,12H,1-6H3;2*1-4,6-7H;3*3,6H,1-2H3;;;;;/q3*-1;;2*-1;;;;;;;;
InChIKeyMNKSZTNNCLNHME-UHFFFAOYSA-N
MW2457.63 g/mol
LogP21.14
Rot. Bonds9

About 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

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 (PubChem CID 157109626) has the molecular formula C86H81Cl2F3Ir5N9O8-5 and a molecular weight of 2457.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157109626
Molecular FormulaC86H81Cl2F3Ir5N9O8-5
Molecular Weight2457.63 g/mol
Exact Mass2459.37
IUPAC Namebis(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1
InChIInChI=1S/2C14H9N2.C12H7F3N.C11H20O2.2C10H6ClN2.3C5H8O2.5Ir/c1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;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(2,3)8(12)7-9(13)11(4,5)6;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;3*1-4(6)3-5(2)7;;;;;/h1-7,9-10H;1-8,10H;1-4,6-8H;7,12H,1-6H3;2*1-4,6-7H;3*3,6H,1-2H3;;;;;/q3*-1;;2*-1;;;;;;;;
InChIKeyMNKSZTNNCLNHME-UHFFFAOYSA-N
XLogP21.14
TPSA265.21 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.63
LogP ≤ 521.14
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

CID 157693906
CID 157693906
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
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
N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);4-methyl-2-[3-(2-methylpyrazol-3-yl)benzene-6-id-1-yl]pyridine;bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylbenzene-6-id-1-yl)pyrimidine;1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol
CID 161204485
CID 161628659
CID 161628659
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
N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)pyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);4-methyl-2-[3-(2-methylpyrazol-3-yl)benzene-6-id-1-yl]pyridine;bis(5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylbenzene-6-id-1-yl)pyrimidine;1,1,1-trifluoro-2-methyl-3-pyrazol-1-ylpropan-2-ol
CID 161820414
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);4-methyl-6-(2H-naphthalen-2-id-1-yl)pyrimidine;2-(2-phenylethenyl)quinoline;bis(1-phenylisoquinoline);2-phenyl-3-phenylquinoxaline;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161979822
3-(2,4-dimethylbenzene-6-id-1-yl)pyridazine;2-(2,4-dimethylbenzene-6-id-1-yl)pyrimidine;4-(2,4-dimethylbenzene-6-id-1-yl)pyrimidine;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyrazine;3-(3-phenylbenzene-6-id-1-yl)pyridazine;5-pyridin-2-yl-4H-pyridazin-4-ide
CID 157067779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1.
What is the InChIKey of 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?
The InChIKey is MNKSZTNNCLNHME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9N2.C12H7F3N.C11H20O2.2C10H6ClN2.3C5H8O2.5Ir/c1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;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(2,3)8(12)7-9(13)11(4,5)6;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;3*1-4(6)3-5(2)7;;;;;/h1-7,9-10H;1-8,10H;1-4,6-8H;7,12H,1-6H3;2*1-4,6-7H;3*3,6H,1-2H3;;;;;/q3*-1;;2*-1;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2457.63 g/mol, XLogP of 21.14, 9 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);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 is sourced from PubChem (CID 157109626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).