bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol

C45H46IrN4O6S2 — CID 11636602

IUPACbis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
SMILESC/C(O)=C/C(C)O.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir]
InChIInChI=1S/2C20H18N2O2S.C5H10O2.Ir/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-4(6)3-5(2)7;/h2*5-12H,3-4H2,1-2H3;3-4,6-7H,1-2H3;/b;;5-3-;
InChIKeyCQKPTUIFICNSFE-QNARNCLTSA-N
MW995.24 g/mol
LogP10.66
Rot. Bonds9

About bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol

bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol (PubChem CID 11636602) has the molecular formula C45H46IrN4O6S2 and a molecular weight of 995.24 g/mol. Its IUPAC name is bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol.

Molecular Properties

Compound Namebis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
PubChem CID11636602
Molecular FormulaC45H46IrN4O6S2
Molecular Weight995.24 g/mol
Exact Mass995.25
IUPAC Namebis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
SMILESC/C(O)=C/C(C)O.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir]
InChIInChI=1S/2C20H18N2O2S.C5H10O2.Ir/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-4(6)3-5(2)7;/h2*5-12H,3-4H2,1-2H3;3-4,6-7H,1-2H3;/b;;5-3-;
InChIKeyCQKPTUIFICNSFE-QNARNCLTSA-N
XLogP10.66
TPSA133.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.24
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
CID 20723911
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-(diethylamino)phenol;2-(1,3-benzothiazol-2-yliminomethyl)-5-(diethylamino)phenol;cobalt;5-(diethylamino)-2-[2-(3,5-difluorophenyl)ethenyl]phenol;5-(diethylamino)-2-[(3,5-difluorophenyl)iminomethyl]phenol
CID 162141377
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
7-(diethylamino)-3-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 136748921
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 126565442
7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
CID 58927036
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
CID 88884676

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol?
The IUPAC name of bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol (CID 11636602) is bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol.
What is the SMILES notation for bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol?
The canonical SMILES for bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol is C/C(O)=C/C(C)O.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[Ir].
What is the InChIKey of bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol?
The InChIKey is CQKPTUIFICNSFE-QNARNCLTSA-N. The full InChI is InChI=1S/2C20H18N2O2S.C5H10O2.Ir/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-4(6)3-5(2)7;/h2*5-12H,3-4H2,1-2H3;3-4,6-7H,1-2H3;/b;;5-3-;.
What are the key properties of bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol?
bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol has a molecular weight of 995.24 g/mol, XLogP of 10.66, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol is sourced from PubChem (CID 11636602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).