pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline

C135H111Ir6N8O10S-7 — CID 158248184

IUPACpentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C17H10NS.2C15H10N.C14H9N2.C11H8N.5C5H8O2.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;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;5*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;5*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;;
InChIKeyHSIMDLOUPURLBC-UHFFFAOYSA-N
MW3190.79 g/mol
LogP32.85
Rot. Bonds12

About pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline

pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline (PubChem CID 158248184) has the molecular formula C135H111Ir6N8O10S-7 and a molecular weight of 3190.79 g/mol. Its IUPAC name is pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Namepentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline
PubChem CID158248184
Molecular FormulaC135H111Ir6N8O10S-7
Molecular Weight3190.79 g/mol
Exact Mass3193.60
IUPAC Namepentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C17H10NS.2C15H10N.C14H9N2.C11H8N.5C5H8O2.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;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;5*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;5*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;;
InChIKeyHSIMDLOUPURLBC-UHFFFAOYSA-N
XLogP32.85
TPSA289.62 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003190.79
LogP ≤ 532.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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'}

Analyze pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

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;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
CID 158055688
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);decakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylquinoline
CID 159021460
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
CID 158512288
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 159619829
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
3,5-diphenyl-2-phenylpyrazine;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160805450
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004

Frequently Asked Questions

What is the IUPAC name of pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The IUPAC name of pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline (CID 158248184) is pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline.
What is the SMILES notation for pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The canonical SMILES for pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline 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.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The InChIKey is HSIMDLOUPURLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C17H10NS.2C15H10N.C14H9N2.C11H8N.5C5H8O2.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;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;5*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;5*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;;.
What are the key properties of pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline?
pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline has a molecular weight of 3190.79 g/mol, XLogP of 32.85, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline is sourced from PubChem (CID 158248184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).