3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine

C125H109Ir6N7O15S3-6 — CID 157150522

IUPAC3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine
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.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C13H8NO.C9H6NS.6C5H8O2.6Ir/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;1-20(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)13-14-11-8-4-5-9-12(11)15-13;1-2-6-10-8(4-1)9-5-3-7-11-9;6*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;1-4,6-7H;6*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyOKESRGVYRYUQHT-UHFFFAOYSA-N
MW3198.78 g/mol
LogP30.68
Rot. Bonds13

About 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine

3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 157150522) has the molecular formula C125H109Ir6N7O15S3-6 and a molecular weight of 3198.78 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID157150522
Molecular FormulaC125H109Ir6N7O15S3-6
Molecular Weight3198.78 g/mol
Exact Mass3201.50
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine
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.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C13H8NO.C9H6NS.6C5H8O2.6Ir/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;1-20(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)13-14-11-8-4-5-9-12(11)15-13;1-2-6-10-8(4-1)9-5-3-7-11-9;6*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;1-4,6-7H;6*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyOKESRGVYRYUQHT-UHFFFAOYSA-N
XLogP30.68
TPSA347.73 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003198.78
LogP ≤ 530.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;iridium;bis(2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine;tetrakis(platinum(2+));bis(3-pyridin-2-yl-4H-chromen-4-id-2-one);3-quinolin-2-yl-4H-chromen-4-id-2-one;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 157119098
3-(3H-1-benzothiophen-3-id-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 157280368
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157473702
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxy-3-methylpent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157503583
tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157506265
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157683637
tris(4-hydroxypent-3-en-2-one);pentakis(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 157820441
CID 157877227
CID 157877227
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158078406
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158096122
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158259623
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;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 158281340

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine (CID 157150522) is 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine 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.CC(=O)C=C(C)O.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is OKESRGVYRYUQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C18H13N2O2S.C17H10NS.C13H8NO.C9H6NS.6C5H8O2.6Ir/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;1-20(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)13-14-11-8-4-5-9-12(11)15-13;1-2-6-10-8(4-1)9-5-3-7-11-9;6*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;1-4,6-7H;6*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine?
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 3198.78 g/mol, XLogP of 30.68, 13 rotatable bonds, 6 hydrogen bond donors, and 25 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;hexakis(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;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 157150522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).