3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

C123H103F6N7O6S2 — CID 159634276

IUPAC3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESCn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2cc1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
InChIInChI=1S/C42H36F3N3O2.C41H33F3N2O2S.C40H34N2O2S/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28;42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39;43-40-35(39-41-36-21-18-31-22-30(29-14-8-3-9-15-29)17-20-34(31)38(36)45-39)23-32-16-19-33(24-37(32)44-40)42(25-27-10-4-1-5-11-27)26-28-12-6-2-7-13-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3;1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2;1-2,4-7,10-13,16-24,29H,3,8-9,14-15,25-26H2
InChIKeyMPNPRCOVKDQEBY-UHFFFAOYSA-N
MW1953.34 g/mol
LogP32.75
Rot. Bonds21

About 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one

3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 159634276) has the molecular formula C123H103F6N7O6S2 and a molecular weight of 1953.34 g/mol. Its IUPAC name is 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
PubChem CID159634276
Molecular FormulaC123H103F6N7O6S2
Molecular Weight1953.34 g/mol
Exact Mass1951.73
IUPAC Name3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
SMILESCn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2cc1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1
InChIInChI=1S/C42H36F3N3O2.C41H33F3N2O2S.C40H34N2O2S/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28;42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39;43-40-35(39-41-36-21-18-31-22-30(29-14-8-3-9-15-29)17-20-34(31)38(36)45-39)23-32-16-19-33(24-37(32)44-40)42(25-27-10-4-1-5-11-27)26-28-12-6-2-7-13-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3;1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2;1-2,4-7,10-13,16-24,29H,3,8-9,14-15,25-26H2
InChIKeyMPNPRCOVKDQEBY-UHFFFAOYSA-N
XLogP32.75
TPSA143.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.34
LogP ≤ 532.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one with MolForge

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Related Compounds

3-(7-Cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
CID 58927020
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one;6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 159441865
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
4-Methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-8-phenyl-2-(trifluoromethyl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 172136336
8-Methyl-9-[1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g][1,3]benzothiazole
CID 172136353
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
7-(Diethylamino)-3-(4,7-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(5,6-diphenyl-1,3-benzothiazol-2-yl)chromen-2-one;7-(diethylamino)-3-(4,5,6,7-tetraphenyl-1,3-benzothiazol-2-yl)chromen-2-one
CID 159784749
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
2-Tert-butyl-7-methyl-8-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 176752109
5-Methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 176644016
2-Tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 176752157

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one (CID 159634276) is 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is Cn1c(-c2c(C(F)(F)F)c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3oc2=O)nc2ccc3cc(C4CCCCC4)ccc3c21.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2c(C(F)(F)F)c1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.O=c1oc2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2cc1-c1nc2ccc3cc(C4CCCCC4)ccc3c2s1.
What is the InChIKey of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is MPNPRCOVKDQEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N3O2.C41H33F3N2O2S.C40H34N2O2S/c1-47-39-33-20-17-30(29-15-9-4-10-16-29)23-31(33)18-22-35(39)46-40(47)37-38(42(43,44)45)34-21-19-32(24-36(34)50-41(37)49)48(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28;42-41(43,44)37-33-20-18-31(46(24-26-10-4-1-5-11-26)25-27-12-6-2-7-13-27)23-35(33)48-40(47)36(37)39-45-34-21-17-30-22-29(28-14-8-3-9-15-28)16-19-32(30)38(34)49-39;43-40-35(39-41-36-21-18-31-22-30(29-14-8-3-9-15-29)17-20-34(31)38(36)45-39)23-32-16-19-33(24-37(32)44-40)42(25-27-10-4-1-5-11-27)26-28-12-6-2-7-13-28/h2-3,5-8,11-14,17-24,29H,4,9-10,15-16,25-26H2,1H3;1-2,4-7,10-13,16-23,28H,3,8-9,14-15,24-25H2;1-2,4-7,10-13,16-24,29H,3,8-9,14-15,25-26H2.
What are the key properties of 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one?
3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 1953.34 g/mol, XLogP of 32.75, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)chromen-2-one;3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one;3-(7-cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 159634276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).