3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline

C113H98Ir5N7O12S2-5 — CID 158133608

IUPAC3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(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.CCN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C19H15N2O2S.2C19H12N.C17H10NS.C14H9N2.5C5H8O2.5Ir/c1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-2-8-16-13-20-19(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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;5*1-4(6)3-5(2)7;;;;;/h4-9,11H,3H2,1-2H3;1-10,12-13H;1-9,11-13H;1-8,10-11H;1-5,7-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyHLRHGNFMNBGQKC-UHFFFAOYSA-N
MW2771.28 g/mol
LogP27.22
Rot. Bonds12

About 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline

3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline (PubChem CID 158133608) has the molecular formula C113H98Ir5N7O12S2-5 and a molecular weight of 2771.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline
PubChem CID158133608
Molecular FormulaC113H98Ir5N7O12S2-5
Molecular Weight2771.28 g/mol
Exact Mass2773.49
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(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.CCN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C19H15N2O2S.2C19H12N.C17H10NS.C14H9N2.5C5H8O2.5Ir/c1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-2-8-16-13-20-19(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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;5*1-4(6)3-5(2)7;;;;;/h4-9,11H,3H2,1-2H3;1-10,12-13H;1-9,11-13H;1-8,10-11H;1-5,7-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyHLRHGNFMNBGQKC-UHFFFAOYSA-N
XLogP27.22
TPSA297.29 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002771.28
LogP ≤ 527.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline (CID 158133608) is 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(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.CCN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline?
The InChIKey is HLRHGNFMNBGQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O2S.2C19H12N.C17H10NS.C14H9N2.5C5H8O2.5Ir/c1-3-21(2)13-9-8-12-10-14(19(22)23-16(12)11-13)18-20-15-6-4-5-7-17(15)24-18;1-2-8-16-13-20-19(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;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;5*1-4(6)3-5(2)7;;;;;/h4-9,11H,3H2,1-2H3;1-10,12-13H;1-9,11-13H;1-8,10-11H;1-5,7-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline?
3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline has a molecular weight of 2771.28 g/mol, XLogP of 27.22, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[ethyl(methyl)amino]-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);pentakis(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-(3H-pyridin-3-id-4-yl)isoquinoline is sourced from PubChem (CID 158133608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).