8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one

C234H126F18O38 — CID 157144857

IUPAC8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one
SMILESO=c1c2c(C(F)(F)F)cccc2oc2ccc3ccccc3c12.O=c1c2c(F)c(F)ccc2oc2ccc3ccccc3c12.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCCO3.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCO3.O=c1c2cc(C(F)(F)F)ccc2oc2ccc3ccccc3c12.O=c1c2cc(F)c(F)cc2oc2ccc3ccccc3c12.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCCO3.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCO3.O=c1c2ccc(C(F)(F)F)cc2oc2ccc3ccccc3c12.O=c1c2ccc(F)c(F)c2oc2ccc3ccccc3c12.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCCO3.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCO3.O=c1c2cccc(C(F)(F)F)c2oc2ccc3ccccc3c12
InChIInChI=1S/3C19H12O4.4C18H9F3O2.3C18H10O4.3C17H8F2O2/c20-17-13-6-8-15-19(22-10-9-21-15)18(13)23-14-7-5-11-3-1-2-4-12(11)16(14)17;20-19-13-9-16-17(22-8-7-21-16)10-15(13)23-14-6-5-11-3-1-2-4-12(11)18(14)19;20-18-16-12-4-2-1-3-11(12)5-6-13(16)23-14-7-8-15-19(17(14)18)22-10-9-21-15;19-18(20,21)13-7-3-6-12-16(22)15-11-5-2-1-4-10(11)8-9-14(15)23-17(12)13;19-18(20,21)12-6-3-7-13-16(12)17(22)15-11-5-2-1-4-10(11)8-9-14(15)23-13;19-18(20,21)11-6-7-13-15(9-11)23-14-8-5-10-3-1-2-4-12(10)16(14)17(13)22;19-18(20,21)11-6-8-14-13(9-11)17(22)16-12-4-2-1-3-10(12)5-7-15(16)23-14;19-16-12-6-8-14-18(21-9-20-14)17(12)22-13-7-5-10-3-1-2-4-11(10)15(13)16;19-18-12-7-15-16(21-9-20-15)8-14(12)22-13-6-5-10-3-1-2-4-11(10)17(13)18;19-17-15-11-4-2-1-3-10(11)5-6-12(15)22-13-7-8-14-18(16(13)17)21-9-20-14;18-12-7-6-11-16(20)14-10-4-2-1-3-9(10)5-8-13(14)21-17(11)15(12)19;18-11-6-8-13-15(16(11)19)17(20)14-10-4-2-1-3-9(10)5-7-12(14)21-13;18-12-7-11-15(8-13(12)19)21-14-6-5-9-3-1-2-4-10(9)16(14)17(11)20/h1-8H,9-10H2;1-6,9-10H,7-8H2;1-8H,9-10H2;4*1-9H;3*1-8H,9H2;3*1-8H
InChIKeyAKOZFNRUCPXDSC-UHFFFAOYSA-N
MW3887.51 g/mol
LogP56.70
Rot. Bonds

About 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one

8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one (PubChem CID 157144857) has the molecular formula C234H126F18O38 and a molecular weight of 3887.51 g/mol. Its IUPAC name is 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one.

Molecular Properties

Compound Name8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one
PubChem CID157144857
Molecular FormulaC234H126F18O38
Molecular Weight3887.51 g/mol
Exact Mass3884.76
IUPAC Name8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one
SMILESO=c1c2c(C(F)(F)F)cccc2oc2ccc3ccccc3c12.O=c1c2c(F)c(F)ccc2oc2ccc3ccccc3c12.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCCO3.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCO3.O=c1c2cc(C(F)(F)F)ccc2oc2ccc3ccccc3c12.O=c1c2cc(F)c(F)cc2oc2ccc3ccccc3c12.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCCO3.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCO3.O=c1c2ccc(C(F)(F)F)cc2oc2ccc3ccccc3c12.O=c1c2ccc(F)c(F)c2oc2ccc3ccccc3c12.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCCO3.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCO3.O=c1c2cccc(C(F)(F)F)c2oc2ccc3ccccc3c12
InChIInChI=1S/3C19H12O4.4C18H9F3O2.3C18H10O4.3C17H8F2O2/c20-17-13-6-8-15-19(22-10-9-21-15)18(13)23-14-7-5-11-3-1-2-4-12(11)16(14)17;20-19-13-9-16-17(22-8-7-21-16)10-15(13)23-14-6-5-11-3-1-2-4-12(11)18(14)19;20-18-16-12-4-2-1-3-11(12)5-6-13(16)23-14-7-8-15-19(17(14)18)22-10-9-21-15;19-18(20,21)13-7-3-6-12-16(22)15-11-5-2-1-4-10(11)8-9-14(15)23-17(12)13;19-18(20,21)12-6-3-7-13-16(12)17(22)15-11-5-2-1-4-10(11)8-9-14(15)23-13;19-18(20,21)11-6-7-13-15(9-11)23-14-8-5-10-3-1-2-4-12(10)16(14)17(13)22;19-18(20,21)11-6-8-14-13(9-11)17(22)16-12-4-2-1-3-10(12)5-7-15(16)23-14;19-16-12-6-8-14-18(21-9-20-14)17(12)22-13-7-5-10-3-1-2-4-11(10)15(13)16;19-18-12-7-15-16(21-9-20-15)8-14(12)22-13-6-5-10-3-1-2-4-11(10)17(13)18;19-17-15-11-4-2-1-3-10(11)5-6-12(15)22-13-7-8-14-18(16(13)17)21-9-20-14;18-12-7-6-11-16(20)14-10-4-2-1-3-9(10)5-8-13(14)21-17(11)15(12)19;18-11-6-8-13-15(16(11)19)17(20)14-10-4-2-1-3-9(10)5-7-12(14)21-13;18-12-7-11-15(8-13(12)19)21-14-6-5-9-3-1-2-4-10(9)16(14)17(11)20/h1-8H,9-10H2;1-6,9-10H,7-8H2;1-8H,9-10H2;4*1-9H;3*1-8H,9H2;3*1-8H
InChIKeyAKOZFNRUCPXDSC-UHFFFAOYSA-N
XLogP56.70
TPSA503.49 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds
Heavy Atoms290
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003887.51
LogP ≤ 556.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one with MolForge

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Related Compounds

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CID 164609731
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 5-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxypentanoate
CID 164623308
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 164626957
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CID 169491825
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CID 58627145
[2,2-Difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
CID 58776237
[2,2-Difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
CID 58776276
[2,2-Difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
CID 58776288

Frequently Asked Questions

What is the IUPAC name of 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one?
The IUPAC name of 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one (CID 157144857) is 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one.
What is the SMILES notation for 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one?
The canonical SMILES for 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one is O=c1c2c(C(F)(F)F)cccc2oc2ccc3ccccc3c12.O=c1c2c(F)c(F)ccc2oc2ccc3ccccc3c12.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCCO3.O=c1c2c3c(ccc2oc2ccc4ccccc4c12)OCO3.O=c1c2cc(C(F)(F)F)ccc2oc2ccc3ccccc3c12.O=c1c2cc(F)c(F)cc2oc2ccc3ccccc3c12.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCCO3.O=c1c2cc3c(cc2oc2ccc4ccccc4c12)OCO3.O=c1c2ccc(C(F)(F)F)cc2oc2ccc3ccccc3c12.O=c1c2ccc(F)c(F)c2oc2ccc3ccccc3c12.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCCO3.O=c1c2ccc3c(c2oc2ccc4ccccc4c12)OCO3.O=c1c2cccc(C(F)(F)F)c2oc2ccc3ccccc3c12.
What is the InChIKey of 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one?
The InChIKey is AKOZFNRUCPXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12O4.4C18H9F3O2.3C18H10O4.3C17H8F2O2/c20-17-13-6-8-15-19(22-10-9-21-15)18(13)23-14-7-5-11-3-1-2-4-12(11)16(14)17;20-19-13-9-16-17(22-8-7-21-16)10-15(13)23-14-6-5-11-3-1-2-4-12(11)18(14)19;20-18-16-12-4-2-1-3-11(12)5-6-13(16)23-14-7-8-15-19(17(14)18)22-10-9-21-15;19-18(20,21)13-7-3-6-12-16(22)15-11-5-2-1-4-10(11)8-9-14(15)23-17(12)13;19-18(20,21)12-6-3-7-13-16(12)17(22)15-11-5-2-1-4-10(11)8-9-14(15)23-13;19-18(20,21)11-6-7-13-15(9-11)23-14-8-5-10-3-1-2-4-12(10)16(14)17(13)22;19-18(20,21)11-6-8-14-13(9-11)17(22)16-12-4-2-1-3-10(12)5-7-15(16)23-14;19-16-12-6-8-14-18(21-9-20-14)17(12)22-13-7-5-10-3-1-2-4-11(10)15(13)16;19-18-12-7-15-16(21-9-20-15)8-14(12)22-13-6-5-10-3-1-2-4-11(10)17(13)18;19-17-15-11-4-2-1-3-10(11)5-6-12(15)22-13-7-8-14-18(16(13)17)21-9-20-14;18-12-7-6-11-16(20)14-10-4-2-1-3-9(10)5-8-13(14)21-17(11)15(12)19;18-11-6-8-13-15(16(11)19)17(20)14-10-4-2-1-3-9(10)5-7-12(14)21-13;18-12-7-11-15(8-13(12)19)21-14-6-5-9-3-1-2-4-10(9)16(14)17(11)20/h1-8H,9-10H2;1-6,9-10H,7-8H2;1-8H,9-10H2;4*1-9H;3*1-8H,9H2;3*1-8H.
What are the key properties of 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one?
8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one has a molecular weight of 3887.51 g/mol, XLogP of 56.70, 0 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluorobenzo[a]xanthen-12-one;9,10-difluorobenzo[a]xanthen-12-one;10,11-difluorobenzo[a]xanthen-12-one;8-(trifluoromethyl)benzo[a]xanthen-12-one;9-(trifluoromethyl)benzo[a]xanthen-12-one;10-(trifluoromethyl)benzo[a]xanthen-12-one;11-(trifluoromethyl)benzo[a]xanthen-12-one;2,5,8-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-13-one;5,8,13-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17,19,21-octaen-2-one;13,17,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-2-one;2,5,7-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-12-one;2,6,8-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14,16,18,20-octaen-12-one;5,7,12-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4(8),9,14,16,18,20-octaen-2-one is sourced from PubChem (CID 157144857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).