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

C91H64ClF9Ir6N8O4-6 — CID 161079847

IUPAC3-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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C16H9N2.3C12H7F3N.C10H6ClN2.2C5H8O2.6Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;2*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;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;2*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;2-7,9-11H;2*1-5,7-8H;1-4,6-8H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;
InChIKeyOYQDWDFNAOJKJN-UHFFFAOYSA-N
MW2693.30 g/mol
LogP24.47
Rot. Bonds8

About 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

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 (PubChem CID 161079847) has the molecular formula C91H64ClF9Ir6N8O4-6 and a molecular weight of 2693.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161079847
Molecular FormulaC91H64ClF9Ir6N8O4-6
Molecular Weight2693.30 g/mol
Exact Mass2696.24
IUPAC Name3-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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C16H9N2.3C12H7F3N.C10H6ClN2.2C5H8O2.6Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;2*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;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;2*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;2-7,9-11H;2*1-5,7-8H;1-4,6-8H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;
InChIKeyOYQDWDFNAOJKJN-UHFFFAOYSA-N
XLogP24.47
TPSA169.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002693.30
LogP ≤ 524.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

CID 157159964
CID 157159964
CID 157168641
CID 157168641
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
CID 157624636
CID 157624636
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
10H-benzo[h]quinolin-10-ide;3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline;2-phenylpyridine
CID 158135256
CID 158300815
CID 158300815
10H-benzo[h]quinolin-10-ide;2-[2,4-bis(trifluoromethoxy)benzene-6-id-1-yl]pyridine;chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);bis(iridium);methanidylcyclohexane;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;tri(pyrazol-1-yl)borane
CID 158381023
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
CID 158890264
CID 158890264
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
CID 159328419
CID 159328419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.FC(F)(F)c1cccnc1-c1[c-]cccc1.[C-]#[N+]c1ccnc(-c2[c-]ccc3ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is OYQDWDFNAOJKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C16H9N2.3C12H7F3N.C10H6ClN2.2C5H8O2.6Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-17-13-9-10-18-16(11-13)15-8-4-6-12-5-2-3-7-14(12)15;2*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;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;2*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;2-7,9-11H;2*1-5,7-8H;1-4,6-8H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2693.30 g/mol, XLogP of 24.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161079847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).