bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one

C108H130N13O10PS2 — CID 158609387

IUPACbis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one
SMILESCC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.CN(C)C.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.O=c1oc2ccccc2cc1-c1nc2ccccc2n1CP.O=c1oc2ccccc2cc1-c1nc2ccccc2s1.O=c1oc2ccccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H13N2O2P.2C17H12N2O2.2C16H9NO2S.5C3H9N.5C2H6/c20-17-12(9-11-5-1-4-8-15(11)21-17)16-18-13-6-2-3-7-14(13)19(16)10-22;2*1-19-14-8-4-3-7-13(14)18-16(19)12-10-11-6-2-5-9-15(11)21-17(12)20;2*18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;5*1-4(2)3;5*1-2/h1-9H,10,22H2;2*2-10H,1H3;2*1-9H;5*1-3H3;5*1-2H3
InChIKeyHWQINMGZPDUSPQ-UHFFFAOYSA-N
MW1865.42 g/mol
LogP24.50
Rot. Bonds6

About bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one

bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one (PubChem CID 158609387) has the molecular formula C108H130N13O10PS2 and a molecular weight of 1865.42 g/mol. Its IUPAC name is bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one.

Molecular Properties

Compound Namebis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one
PubChem CID158609387
Molecular FormulaC108H130N13O10PS2
Molecular Weight1865.42 g/mol
Exact Mass1863.92
IUPAC Namebis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one
SMILESCC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.CN(C)C.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.O=c1oc2ccccc2cc1-c1nc2ccccc2n1CP.O=c1oc2ccccc2cc1-c1nc2ccccc2s1.O=c1oc2ccccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H13N2O2P.2C17H12N2O2.2C16H9NO2S.5C3H9N.5C2H6/c20-17-12(9-11-5-1-4-8-15(11)21-17)16-18-13-6-2-3-7-14(13)19(16)10-22;2*1-19-14-8-4-3-7-13(14)18-16(19)12-10-11-6-2-5-9-15(11)21-17(12)20;2*18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;5*1-4(2)3;5*1-2/h1-9H,10,22H2;2*2-10H,1H3;2*1-9H;5*1-3H3;5*1-2H3
InChIKeyHWQINMGZPDUSPQ-UHFFFAOYSA-N
XLogP24.50
TPSA246.49 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.42
LogP ≤ 524.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide
CID 167713880
3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;2-methylidene-4-(trifluoromethyl)chromen-7-amine
CID 161308149
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
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-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;hepta-1,3,5-triyne;hepta-1,3,5-triyne-1-thiol;hexa-1,3,5-triyne;hexa-1,3,5-triyne-1-thiol;methane;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 158021810
3-(1,3-Benzothiazol-2-yl)chromen-2-one;2-(1-benzothiophen-2-yl)-1,3-benzothiazole;2-(1-benzothiophen-2-yl)-1-phenylbenzimidazole;1,2-diphenylbenzimidazole;2-naphthalen-1-yl-1,3-benzothiazole;2-naphthalen-2-yl-1,3-benzothiazole;2-naphthalen-1-yl-1-phenylbenzimidazole;2-naphthalen-2-yl-1-phenylbenzimidazole;1-phenyl-2-thiophen-2-ylbenzimidazole;2-thiophen-2-yl-1,3-benzothiazole
CID 158062249
7-(diethylamino)-3-[(E)-2-[3-[[1-[3-[4-[[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]chromen-2-one;9,10-diethylanthracene;2,6-diethylnaphthalene;ethyl-[3-[ethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;methane;1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium;propane
CID 158136520
3-(1,3-Benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 158978819
3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 159449575
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-(diethylamino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 160240112
8-(Azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 160728796
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 161821638
3-(1,3-Benzothiazol-2-yl)chromen-2-one;2-(1-benzothiophen-2-yl)-1,3-benzothiazole;2-(1-benzothiophen-2-yl)-1-phenylbenzimidazole;3,3-dimethyl-2-naphthalen-1-ylindole;3,3-dimethyl-2-phenylindole;1,2-diphenylbenzimidazole;2-naphthalen-1-yl-1-phenylbenzimidazole;2-naphthalen-2-yl-1-phenylbenzimidazole;1-phenyl-2-thiophen-2-ylbenzimidazole
CID 162028487

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one?
The IUPAC name of bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one (CID 158609387) is bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one.
What is the SMILES notation for bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one?
The canonical SMILES for bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one is CC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)C.CN(C)C.CN(C)C.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.Cn1c(-c2cc3ccccc3oc2=O)nc2ccccc21.O=c1oc2ccccc2cc1-c1nc2ccccc2n1CP.O=c1oc2ccccc2cc1-c1nc2ccccc2s1.O=c1oc2ccccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one?
The InChIKey is HWQINMGZPDUSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O2P.2C17H12N2O2.2C16H9NO2S.5C3H9N.5C2H6/c20-17-12(9-11-5-1-4-8-15(11)21-17)16-18-13-6-2-3-7-14(13)19(16)10-22;2*1-19-14-8-4-3-7-13(14)18-16(19)12-10-11-6-2-5-9-15(11)21-17(12)20;2*18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;5*1-4(2)3;5*1-2/h1-9H,10,22H2;2*2-10H,1H3;2*1-9H;5*1-3H3;5*1-2H3.
What are the key properties of bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one?
bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one has a molecular weight of 1865.42 g/mol, XLogP of 24.50, 6 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1,3-benzothiazol-2-yl)chromen-2-one);pentakis(N,N-dimethylmethanamine);ethane;bis(3-(1-methylbenzimidazol-2-yl)chromen-2-one);3-[1-(phosphanylmethyl)benzimidazol-2-yl]chromen-2-one is sourced from PubChem (CID 158609387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).