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

C96H76ClIr5N9O6S-6 — CID 159514929

IUPAC3-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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1cnccn1.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C14H9N2.C11H8N.C10H6ClN2.C8H5N2S.3C5H8O2.5Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;1-2-8(11-5-1)7-6-9-3-4-10-7;3*1-4(6)3-5(2)7;;;;;/h1-10,12-13H;1-9,11-13H;1-5,7-10H;1-6,8-9H;1-4,6-7H;1,3-6H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyVILBPCAAQIRWCV-UHFFFAOYSA-N
MW2480.33 g/mol
LogP23.06
Rot. Bonds9

About 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

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 (PubChem CID 159514929) has the molecular formula C96H76ClIr5N9O6S-6 and a molecular weight of 2480.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159514929
Molecular FormulaC96H76ClIr5N9O6S-6
Molecular Weight2480.33 g/mol
Exact Mass2482.35
IUPAC Name3-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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1cnccn1.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C14H9N2.C11H8N.C10H6ClN2.C8H5N2S.3C5H8O2.5Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;1-2-8(11-5-1)7-6-9-3-4-10-7;3*1-4(6)3-5(2)7;;;;;/h1-10,12-13H;1-9,11-13H;1-5,7-10H;1-6,8-9H;1-4,6-7H;1,3-6H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyVILBPCAAQIRWCV-UHFFFAOYSA-N
XLogP23.06
TPSA227.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002480.33
LogP ≤ 523.06
H-Bond Donors ≤ 53
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

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
3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158072778
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(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158522168
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
3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 161427175
3,5-diphenyl-2-phenylpyrazine;tetrakis(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;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 161752912
tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 162095923
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-isoquinolin-3-ylisoquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;1-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
CID 157537401
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;2-phenylpyridine;bis(1-(3H-pyridin-3-id-4-yl)isoquinoline);1-(3H-thiophen-3-id-2-yl)isoquinoline
CID 157547936
5-[2-[(3S,5R)-3,5-bis[2-[1-methylidene-6-(2-methylphenyl)pyridin-1-ium-6-id-3-yl]ethyl]cyclohexyl]ethyl]-2-(6-methylcyclohexa-2,4-dien-1-ylidene)-1-methylidenepyridin-1-ium;4-hydroxypent-3-en-2-one;bis(iridium);methane;4-methyl-3-(3-methylbenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline;2-phenylpyridine;N-(2-phenylpyridin-1-ium-1-yl)-1-(3-pyridin-2-ylbenzene-2-id-1-yl)methanimine;platinum(2+)
CID 157682689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Clc1ccc(-c2[c-]cccc2)nn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1cnccn1.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VILBPCAAQIRWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C14H9N2.C11H8N.C10H6ClN2.C8H5N2S.3C5H8O2.5Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;1-2-8(11-5-1)7-6-9-3-4-10-7;3*1-4(6)3-5(2)7;;;;;/h1-10,12-13H;1-9,11-13H;1-5,7-10H;1-6,8-9H;1-4,6-7H;1,3-6H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2480.33 g/mol, XLogP of 23.06, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159514929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).