2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate

C107H80Cl2F6O28S2Si2 — CID 158004004

IUPAC2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
SMILESCC.CC.CC(C)(C)[Si](C)(C)Oc1ccc2c(=O)c3cc4c(=O)c5cc(O[Si](C)(C)C(C)(C)C)ccc5c(=O)c4cc3c(=O)c2c1.ClCCl.O=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12.O=c1c2ccc([O-])cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.[H+]
InChIInChI=1S/C34H38O6Si2.C24H8F6O10S2.2C22H10O6.2C2H6.CH2Cl2/c1-33(2,3)41(7,8)39-19-11-13-21-23(15-19)31(37)27-17-26-28(18-25(27)29(21)35)32(38)24-16-20(12-14-22(24)30(26)36)40-42(9,10)34(4,5)6;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;2*23-9-1-3-11-13(5-9)21(27)17-8-16-18(7-15(17)19(11)25)22(28)14-6-10(24)2-4-12(14)20(16)26;2*1-2;2-1-3/h11-18H,1-10H3;1-8H;2*1-8,23-24H;2*1-2H3;1H2
InChIKeyFEBKNBHNYZOSCW-UHFFFAOYSA-N
MW2118.99 g/mol
LogP17.46
Rot. Bonds8

About 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate

2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate (PubChem CID 158004004) has the molecular formula C107H80Cl2F6O28S2Si2 and a molecular weight of 2118.99 g/mol. Its IUPAC name is 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
PubChem CID158004004
Molecular FormulaC107H80Cl2F6O28S2Si2
Molecular Weight2118.99 g/mol
Exact Mass2116.31
IUPAC Name2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
SMILESCC.CC.CC(C)(C)[Si](C)(C)Oc1ccc2c(=O)c3cc4c(=O)c5cc(O[Si](C)(C)C(C)(C)C)ccc5c(=O)c4cc3c(=O)c2c1.ClCCl.O=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12.O=c1c2ccc([O-])cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.[H+]
InChIInChI=1S/C34H38O6Si2.C24H8F6O10S2.2C22H10O6.2C2H6.CH2Cl2/c1-33(2,3)41(7,8)39-19-11-13-21-23(15-19)31(37)27-17-26-28(18-25(27)29(21)35)32(38)24-16-20(12-14-22(24)30(26)36)40-42(9,10)34(4,5)6;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;2*23-9-1-3-11-13(5-9)21(27)17-8-16-18(7-15(17)19(11)25)22(28)14-6-10(24)2-4-12(14)20(16)26;2*1-2;2-1-3/h11-18H,1-10H3;1-8H;2*1-8,23-24H;2*1-2H3;1H2
InChIKeyFEBKNBHNYZOSCW-UHFFFAOYSA-N
XLogP17.46
TPSA462.07 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.99
LogP ≤ 517.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
CID 158014348
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
CID 59442972
[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 154733280
2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxybenzoic acid
CID 175152418
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
CID 88946441
(27-methyl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl) trifluoromethanesulfonate;20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene-13,27-diol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159392618
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
2-[tert-butyl(dimethyl)silyl]oxy-10-methylacridin-9-one
CID 10664832
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The IUPAC name of 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate (CID 158004004) is 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate is CC.CC.CC(C)(C)[Si](C)(C)Oc1ccc2c(=O)c3cc4c(=O)c5cc(O[Si](C)(C)C(C)(C)C)ccc5c(=O)c4cc3c(=O)c2c1.ClCCl.O=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12.O=c1c2ccc([O-])cc2c(=O)c2cc3c(=O)c4ccc(O)cc4c(=O)c3cc12.[H+].
What is the InChIKey of 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The InChIKey is FEBKNBHNYZOSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6Si2.C24H8F6O10S2.2C22H10O6.2C2H6.CH2Cl2/c1-33(2,3)41(7,8)39-19-11-13-21-23(15-19)31(37)27-17-26-28(18-25(27)29(21)35)32(38)24-16-20(12-14-22(24)30(26)36)40-42(9,10)34(4,5)6;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;2*23-9-1-3-11-13(5-9)21(27)17-8-16-18(7-15(17)19(11)25)22(28)14-6-10(24)2-4-12(14)20(16)26;2*1-2;2-1-3/h11-18H,1-10H3;1-8H;2*1-8,23-24H;2*1-2H3;1H2.
What are the key properties of 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate has a molecular weight of 2118.99 g/mol, XLogP of 17.46, 8 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[[tert-butyl(dimethyl)silyl]oxy]pentacene-5,7,12,14-tetrone;dichloromethane;2,9-dihydroxypentacene-5,7,12,14-tetrone;ethane;hydron;9-hydroxy-5,7,12,14-tetraoxopentacen-2-olate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).