3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine

C109H97Ir5N6O12S2-5 — CID 157299206

IUPAC3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine
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)=CC(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C11H8N.C5H10O2.4C5H8O2.5Ir/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;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-10(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;3-8,10H,1-2H3;1-8,10-11H;1-6,8-9H;3-4,6-7H,1-2H3;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyYYQGTWGKXKDBOY-UHFFFAOYSA-N
MW2708.22 g/mol
LogP26.08
Rot. Bonds11

About 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine

3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine (PubChem CID 157299206) has the molecular formula C109H97Ir5N6O12S2-5 and a molecular weight of 2708.22 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine
PubChem CID157299206
Molecular FormulaC109H97Ir5N6O12S2-5
Molecular Weight2708.22 g/mol
Exact Mass2710.48
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine
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)=CC(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C11H8N.C5H10O2.4C5H8O2.5Ir/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;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-10(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;3-8,10H,1-2H3;1-8,10-11H;1-6,8-9H;3-4,6-7H,1-2H3;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyYYQGTWGKXKDBOY-UHFFFAOYSA-N
XLogP26.08
TPSA287.56 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002708.22
LogP ≤ 526.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine (CID 157299206) is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine 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)=CC(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine?
The InChIKey is YYQGTWGKXKDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C11H8N.C5H10O2.4C5H8O2.5Ir/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;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-10(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;3-8,10H,1-2H3;1-8,10-11H;1-6,8-9H;3-4,6-7H,1-2H3;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine?
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine has a molecular weight of 2708.22 g/mol, XLogP of 26.08, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(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;pent-2-ene-2,4-diol;2-phenylpyridine is sourced from PubChem (CID 157299206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).