tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline

C128H101Ir6N8O8S2-7 — CID 157401938

IUPACtetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C17H10NS.C15H10N.C14H9N2.C13H8NS.C11H8N.4C5H8O2.6Ir/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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-5,7-10H;1-5,7-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyMIEXHAFPADPVKW-UHFFFAOYSA-N
MW3096.70 g/mol
LogP31.87
Rot. Bonds11

About tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline

tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline (PubChem CID 157401938) has the molecular formula C128H101Ir6N8O8S2-7 and a molecular weight of 3096.70 g/mol. Its IUPAC name is tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline.

Molecular Properties

Compound Nametetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
PubChem CID157401938
Molecular FormulaC128H101Ir6N8O8S2-7
Molecular Weight3096.70 g/mol
Exact Mass3099.50
IUPAC Nametetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.C17H10NS.C15H10N.C14H9N2.C13H8NS.C11H8N.4C5H8O2.6Ir/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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-5,7-10H;1-5,7-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyMIEXHAFPADPVKW-UHFFFAOYSA-N
XLogP31.87
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003096.70
LogP ≤ 531.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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 tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline?
The IUPAC name of tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline (CID 157401938) is tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline.
What is the SMILES notation for tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline?
The canonical SMILES for tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline?
The InChIKey is MIEXHAFPADPVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C17H10NS.C15H10N.C14H9N2.C13H8NS.C11H8N.4C5H8O2.6Ir/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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;/h1-10,12-13H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-5,7-10H;1-5,7-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.
What are the key properties of tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline?
tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline has a molecular weight of 3096.70 g/mol, XLogP of 31.87, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(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;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline is sourced from PubChem (CID 157401938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).