bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide

C102H95BrF11N4O13P2S+ — CID 161127030

IUPACbis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide
SMILESC.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.COCOc1c(F)cc2c(c1F)Oc1c(cc(F)c(C)c1F)C21OC(=O)c2ccccc21.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21.[Br-]
InChIInChI=1S/2C28H34N2OP.C23H14F4O5.C22H9F7O6S.CH4.BrH/c2*1-25(31)30-22-20-29(21-23-30)19-11-12-24-32(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;1-10-15(24)7-13-19(17(10)26)31-20-14(8-16(25)21(18(20)27)30-9-29-2)23(13)12-6-4-3-5-11(12)22(28)32-23;1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29;;/h2*2-10,13-18H,11-12,19-24H2,1H3;3-8H,9H2,1-2H3;2-7H,1H3;1H4;1H/q2*+1;;;;/p-1
InChIKeyBMLVDQIWDRDXII-UHFFFAOYSA-M
MW1967.79 g/mol
LogP15.94
Rot. Bonds21

About bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide

bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide (PubChem CID 161127030) has the molecular formula C102H95BrF11N4O13P2S+ and a molecular weight of 1967.79 g/mol. Its IUPAC name is bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide.

Molecular Properties

Compound Namebis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide
PubChem CID161127030
Molecular FormulaC102H95BrF11N4O13P2S+
Molecular Weight1967.79 g/mol
Exact Mass1965.51
IUPAC Namebis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide
SMILESC.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.COCOc1c(F)cc2c(c1F)Oc1c(cc(F)c(C)c1F)C21OC(=O)c2ccccc21.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21.[Br-]
InChIInChI=1S/2C28H34N2OP.C23H14F4O5.C22H9F7O6S.CH4.BrH/c2*1-25(31)30-22-20-29(21-23-30)19-11-12-24-32(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;1-10-15(24)7-13-19(17(10)26)31-20-14(8-16(25)21(18(20)27)30-9-29-2)23(13)12-6-4-3-5-11(12)22(28)32-23;1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29;;/h2*2-10,13-18H,11-12,19-24H2,1H3;3-8H,9H2,1-2H3;2-7H,1H3;1H4;1H/q2*+1;;;;/p-1
InChIKeyBMLVDQIWDRDXII-UHFFFAOYSA-M
XLogP15.94
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.79
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide with MolForge

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Related Compounds

(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 118284491
[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
[5-[[4-[(7-ethyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]carbamoyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate
CID 118284467
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007
dipotassium;N-(4-aminocyclohexyl)-7-methyl-2-oxochromene-3-carboxamide;hydride;methane;methanol;methyl formate;oxido formate;[2',4',5',7'-tetrafluoro-6'-methyl-5-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;[2',4',5',7'-tetrafluoro-6'-methyl-6-[2-[4-[(7-methyl-2-oxochromene-3-carbonyl)amino]cyclohexyl]acetyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate
CID 162234737
CID 170528900
CID 170528900
6-(3-methyl-1,4-dioxonaphthalen-2-yl)oxyhexyl-triphenylphosphanium bromide
CID 71461141
triphenyl-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phosphanium
CID 24864827
3'-(2,4-dinitrophenyl)peroxysulfanyloxy-2',4',5',7'-tetrafluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58640918
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 171932095
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide?
The IUPAC name of bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide (CID 161127030) is bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide.
What is the SMILES notation for bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide?
The canonical SMILES for bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide is C.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(=O)N1CCN(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.COCOc1c(F)cc2c(c1F)Oc1c(cc(F)c(C)c1F)C21OC(=O)c2ccccc21.Cc1c(F)cc2c(c1F)Oc1c(cc(F)c(OS(=O)(=O)C(F)(F)F)c1F)C21OC(=O)c2ccccc21.[Br-].
What is the InChIKey of bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide?
The InChIKey is BMLVDQIWDRDXII-UHFFFAOYSA-M. The full InChI is InChI=1S/2C28H34N2OP.C23H14F4O5.C22H9F7O6S.CH4.BrH/c2*1-25(31)30-22-20-29(21-23-30)19-11-12-24-32(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;1-10-15(24)7-13-19(17(10)26)31-20-14(8-16(25)21(18(20)27)30-9-29-2)23(13)12-6-4-3-5-11(12)22(28)32-23;1-8-13(23)6-11-17(15(8)25)33-18-12(21(11)10-5-3-2-4-9(10)20(30)34-21)7-14(24)19(16(18)26)35-36(31,32)22(27,28)29;;/h2*2-10,13-18H,11-12,19-24H2,1H3;3-8H,9H2,1-2H3;2-7H,1H3;1H4;1H/q2*+1;;;;/p-1.
What are the key properties of bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide?
bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide has a molecular weight of 1967.79 g/mol, XLogP of 15.94, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-acetylpiperazin-1-yl)butyl-triphenylphosphanium);methane;2',4',5',7'-tetrafluoro-3'-(methoxymethoxy)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;(2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) trifluoromethanesulfonate;bromide is sourced from PubChem (CID 161127030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).