2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)

C247H303N8O37S13-5 — CID 162119764

IUPAC2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)
SMILESC.C.CCCCC(CC)CN(C)S(=O)[O-].CCCCC(CC)CNS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Cc3c(C)cccc3C)ccc12.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(C)(=O)=O.CCCCC(CC)CNS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/3C45H49NO3S.C44H48N2O3S.C36H30O4S.3C9H21NO2S.3CH4O3S.2CH4.2O3S/c3*1-7-9-18-34(8-2)29-46-50(47,48)44-20-11-10-19-39(44)45-37-23-21-35(25-40-30(3)14-12-15-31(40)4)27-42(37)49-43-28-36(22-24-38(43)45)26-41-32(5)16-13-17-33(41)6;1-7-9-18-33(8-2)28-45-50(47,48)42-20-11-10-19-38(42)43-36-23-21-34(25-39-29(3)14-12-15-30(39)4)26-40(36)49-41-27-35(22-24-37(41)43)46-44-31(5)16-13-17-32(44)6;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;2*1-4-6-7-9(5-2)8-10-13(3,11)12;1-4-6-7-9(5-2)8-10(3)13(11)12;3*1-5(2,3)4;;;2*1-4(2)3/h3*10-17,19-25,27-28,34,46H,7-9,18,26,29H2,1-6H3;10-17,19-24,26-27,33,45H,7-9,18,25,28H2,1-6H3;4-19,21-22H,20H2,1-3H3,(H,37,38,39);2*9-10H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,11,12);3*1H3,(H,2,3,4);2*1H4;;/p-5/b3*35-25+;46-35+;26-19+;;;;;;;;;;
InChIKeyNKHOFBMHQSWGSI-VNWJEEEUSA-I
MW4393.03 g/mol
LogP46.79
Rot. Bonds74

About 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)

2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) (PubChem CID 162119764) has the molecular formula C247H303N8O37S13-5 and a molecular weight of 4393.03 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide).

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)
PubChem CID162119764
Molecular FormulaC247H303N8O37S13-5
Molecular Weight4393.03 g/mol
Exact Mass4388.85
IUPAC Name2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)
SMILESC.C.CCCCC(CC)CN(C)S(=O)[O-].CCCCC(CC)CNS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Cc3c(C)cccc3C)ccc12.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(C)(=O)=O.CCCCC(CC)CNS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/3C45H49NO3S.C44H48N2O3S.C36H30O4S.3C9H21NO2S.3CH4O3S.2CH4.2O3S/c3*1-7-9-18-34(8-2)29-46-50(47,48)44-20-11-10-19-39(44)45-37-23-21-35(25-40-30(3)14-12-15-31(40)4)27-42(37)49-43-28-36(22-24-38(43)45)26-41-32(5)16-13-17-33(41)6;1-7-9-18-33(8-2)28-45-50(47,48)42-20-11-10-19-38(42)43-36-23-21-34(25-39-29(3)14-12-15-30(39)4)26-40(36)49-41-27-35(22-24-37(41)43)46-44-31(5)16-13-17-32(44)6;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;2*1-4-6-7-9(5-2)8-10-13(3,11)12;1-4-6-7-9(5-2)8-10(3)13(11)12;3*1-5(2,3)4;;;2*1-4(2)3/h3*10-17,19-25,27-28,34,46H,7-9,18,26,29H2,1-6H3;10-17,19-24,26-27,33,45H,7-9,18,25,28H2,1-6H3;4-19,21-22H,20H2,1-3H3,(H,37,38,39);2*9-10H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,11,12);3*1H3,(H,2,3,4);2*1H4;;/p-5/b3*35-25+;46-35+;26-19+;;;;;;;;;;
InChIKeyNKHOFBMHQSWGSI-VNWJEEEUSA-I
XLogP46.79
TPSA714.03 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds74
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004393.03
LogP ≤ 546.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) (CID 162119764) is 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide).
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) is C.C.CCCCC(CC)CN(C)S(=O)[O-].CCCCC(CC)CNS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Cc3c(C)cccc3C)ccc12.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(=O)(=O)c1ccccc1C1=c2cc/c(=C\c3c(C)cccc3C)cc2Oc2cc(Cc3c(C)cccc3C)ccc21.CCCCC(CC)CNS(C)(=O)=O.CCCCC(CC)CNS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)?
The InChIKey is NKHOFBMHQSWGSI-VNWJEEEUSA-I. The full InChI is InChI=1S/3C45H49NO3S.C44H48N2O3S.C36H30O4S.3C9H21NO2S.3CH4O3S.2CH4.2O3S/c3*1-7-9-18-34(8-2)29-46-50(47,48)44-20-11-10-19-39(44)45-37-23-21-35(25-40-30(3)14-12-15-31(40)4)27-42(37)49-43-28-36(22-24-38(43)45)26-41-32(5)16-13-17-33(41)6;1-7-9-18-33(8-2)28-45-50(47,48)42-20-11-10-19-38(42)43-36-23-21-34(25-39-29(3)14-12-15-30(39)4)26-40(36)49-41-27-35(22-24-37(41)43)46-44-31(5)16-13-17-32(44)6;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;2*1-4-6-7-9(5-2)8-10-13(3,11)12;1-4-6-7-9(5-2)8-10(3)13(11)12;3*1-5(2,3)4;;;2*1-4(2)3/h3*10-17,19-25,27-28,34,46H,7-9,18,26,29H2,1-6H3;10-17,19-24,26-27,33,45H,7-9,18,25,28H2,1-6H3;4-19,21-22H,20H2,1-3H3,(H,37,38,39);2*9-10H,4-8H2,1-3H3;9H,4-8H2,1-3H3,(H,11,12);3*1H3,(H,2,3,4);2*1H4;;/p-5/b3*35-25+;46-35+;26-19+;;;;;;;;;;.
What are the key properties of 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)?
2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) has a molecular weight of 4393.03 g/mol, XLogP of 46.79, 74 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide) is sourced from PubChem (CID 162119764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).