2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C244H200N3O48P3S9 — CID 162118282

IUPAC2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1ccc(C2(c3ccc(OCOc4ccc(OC)c(P5(=O)Oc6ccccc6-c6ccccc65)c4)cc3)c3ccccc3-c3ccccc32)cc1.COc1ccc(OCOc2ccc(C)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.COc1ccc(OCOc2ccc(C34CC5CC(CC(C)(C5)C3)C4)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.Cc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)c2C#N)cc1.Cc1ccc(Oc2cccc(Oc3ccc(C45CC6CC(CC(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(C)c(SOOO)c9)cc8S(=O)(=O)O)cc7)(C6)C4)C5)cc3)c2C#N)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c(S(=O)(=O)O)c2)cc1SOOO
InChIInChI=1S/C49H43NO11S3.C46H33NO10S3.C46H35O6P.C39H29NO11S3.C37H37O5P.C27H23O5P/c1-31-6-13-37(14-7-31)57-43-4-3-5-44(42(43)29-50)58-38-15-9-35(10-16-38)48-25-33-22-34(26-48)28-49(27-33,30-48)36-11-17-39(18-12-36)59-45-21-20-41(24-47(45)64(54,55)56)63(52,53)40-19-8-32(2)46(23-40)62-61-60-51;1-29-8-7-13-42(39(29)28-47)54-33-19-15-31(16-20-33)46(40-11-5-3-9-37(40)38-10-4-6-12-41(38)46)32-17-21-34(22-18-32)55-43-25-24-36(27-45(43)60(51,52)53)59(49,50)35-23-14-30(2)44(26-35)58-57-56-48;1-48-33-23-19-31(20-24-33)46(40-15-7-3-11-36(40)37-12-4-8-16-41(37)46)32-21-25-34(26-22-32)50-30-51-35-27-28-43(49-2)45(29-35)53(47)44-18-10-6-14-39(44)38-13-5-9-17-42(38)52-53;1-25-6-13-29(14-7-25)47-35-4-3-5-36(34(35)24-40)48-30-15-9-27(10-16-30)28-11-17-31(18-12-28)49-37-21-20-33(23-39(37)54(44,45)46)53(42,43)32-19-8-26(2)38(22-32)52-51-50-41;1-36-19-25-17-26(20-36)22-37(21-25,23-36)27-11-13-28(14-12-27)40-24-41-29-15-16-33(39-2)35(18-29)43(38)34-10-6-4-8-31(34)30-7-3-5-9-32(30)42-43;1-19-11-13-20(14-12-19)30-18-31-21-15-16-25(29-2)27(17-21)33(28)26-10-6-4-8-23(26)22-7-3-5-9-24(22)32-33/h3-21,23-24,33-34,51H,22,25-28,30H2,1-2H3,(H,54,55,56);3-27,48H,1-2H3,(H,51,52,53);3-29H,30H2,1-2H3;3-23,41H,1-2H3,(H,44,45,46);3-16,18,25-26H,17,19-24H2,1-2H3;3-17H,18H2,1-2H3
InChIKeyZHBGVFRYKSQXCX-UHFFFAOYSA-N
MW4323.78 g/mol
LogP55.94
Rot. Bonds61

About 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 162118282) has the molecular formula C244H200N3O48P3S9 and a molecular weight of 4323.78 g/mol. Its IUPAC name is 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID162118282
Molecular FormulaC244H200N3O48P3S9
Molecular Weight4323.78 g/mol
Exact Mass4320.00
IUPAC Name2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCOc1ccc(C2(c3ccc(OCOc4ccc(OC)c(P5(=O)Oc6ccccc6-c6ccccc65)c4)cc3)c3ccccc3-c3ccccc32)cc1.COc1ccc(OCOc2ccc(C)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.COc1ccc(OCOc2ccc(C34CC5CC(CC(C)(C5)C3)C4)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.Cc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)c2C#N)cc1.Cc1ccc(Oc2cccc(Oc3ccc(C45CC6CC(CC(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(C)c(SOOO)c9)cc8S(=O)(=O)O)cc7)(C6)C4)C5)cc3)c2C#N)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c(S(=O)(=O)O)c2)cc1SOOO
InChIInChI=1S/C49H43NO11S3.C46H33NO10S3.C46H35O6P.C39H29NO11S3.C37H37O5P.C27H23O5P/c1-31-6-13-37(14-7-31)57-43-4-3-5-44(42(43)29-50)58-38-15-9-35(10-16-38)48-25-33-22-34(26-48)28-49(27-33,30-48)36-11-17-39(18-12-36)59-45-21-20-41(24-47(45)64(54,55)56)63(52,53)40-19-8-32(2)46(23-40)62-61-60-51;1-29-8-7-13-42(39(29)28-47)54-33-19-15-31(16-20-33)46(40-11-5-3-9-37(40)38-10-4-6-12-41(38)46)32-17-21-34(22-18-32)55-43-25-24-36(27-45(43)60(51,52)53)59(49,50)35-23-14-30(2)44(26-35)58-57-56-48;1-48-33-23-19-31(20-24-33)46(40-15-7-3-11-36(40)37-12-4-8-16-41(37)46)32-21-25-34(26-22-32)50-30-51-35-27-28-43(49-2)45(29-35)53(47)44-18-10-6-14-39(44)38-13-5-9-17-42(38)52-53;1-25-6-13-29(14-7-25)47-35-4-3-5-36(34(35)24-40)48-30-15-9-27(10-16-30)28-11-17-31(18-12-28)49-37-21-20-33(23-39(37)54(44,45)46)53(42,43)32-19-8-26(2)38(22-32)52-51-50-41;1-36-19-25-17-26(20-36)22-37(21-25,23-36)27-11-13-28(14-12-27)40-24-41-29-15-16-33(39-2)35(18-29)43(38)34-10-6-4-8-31(34)30-7-3-5-9-32(30)42-43;1-19-11-13-20(14-12-19)30-18-31-21-15-16-25(29-2)27(17-21)33(28)26-10-6-4-8-23(26)22-7-3-5-9-24(22)32-33/h3-21,23-24,33-34,51H,22,25-28,30H2,1-2H3,(H,54,55,56);3-27,48H,1-2H3,(H,51,52,53);3-29H,30H2,1-2H3;3-23,41H,1-2H3,(H,44,45,46);3-16,18,25-26H,17,19-24H2,1-2H3;3-17H,18H2,1-2H3
InChIKeyZHBGVFRYKSQXCX-UHFFFAOYSA-N
XLogP55.94
TPSA698.01 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds61
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004323.78
LogP ≤ 555.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Analyze 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfanylphenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-(4-methoxyphenyl)sulfanylphenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 160986511
2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2,6-dimethylbenzonitrile;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;2-methyl-5-[3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 91087986
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 58854797
2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 159980433
methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 91285882
2-[2-[4-[9-[4-[2-cyano-3-[2-[4-[4-(2-cyano-3-methylphenoxy)phenyl]sulfonylphenoxy]propan-2-yl]phenoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
CID 147775422
methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 90704916
1-(4-methoxyphenoxy)-4-[4-[[4-[4-[4-[4-[(4-methylphenyl)methyl]phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]methyl]phenoxy]benzene;2-[4-(4-methoxyphenoxy)phenoxy]-5-[[4-[4-[4-[4-[[4-methyl-3-(trioxidanylsulfanyl)phenyl]methyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)phenyl]methyl]benzenesulfonic acid;1-(4-methoxyphenyl)sulfanyl-4-[4-[[4-[4-[4-[4-[(4-methylphenyl)methyl]phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]methyl]phenoxy]benzene;2-[4-(4-methoxyphenyl)sulfanylphenoxy]-5-[[4-[4-[4-[4-[[4-methyl-3-(trioxidanylsulfanyl)phenyl]methyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)phenyl]methyl]benzenesulfonic acid
CID 161100237
disodium;5-(4-chloro-3-oxidoperoxysulfanylphenyl)sulfonyl-2-methylbenzenesulfonate;5-[4-[4-[2-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methylbenzenesulfonic acid;2,6-dichlorobenzonitrile;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;hydrochloride
CID 159415204
2-[4-[[4-(4-methoxybenzoyl)phenyl]methoxy]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
CID 58013337
2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 58013336
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 162118282) is 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is COc1ccc(C2(c3ccc(OCOc4ccc(OC)c(P5(=O)Oc6ccccc6-c6ccccc65)c4)cc3)c3ccccc3-c3ccccc32)cc1.COc1ccc(OCOc2ccc(C)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.COc1ccc(OCOc2ccc(C34CC5CC(CC(C)(C5)C3)C4)cc2)cc1P1(=O)Oc2ccccc2-c2ccccc21.Cc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)c2C#N)cc1.Cc1ccc(Oc2cccc(Oc3ccc(C45CC6CC(CC(c7ccc(Oc8ccc(S(=O)(=O)c9ccc(C)c(SOOO)c9)cc8S(=O)(=O)O)cc7)(C6)C4)C5)cc3)c2C#N)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6cccc(C)c6C#N)cc5)c5ccccc5-c5ccccc54)cc3)c(S(=O)(=O)O)c2)cc1SOOO.
What is the InChIKey of 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is ZHBGVFRYKSQXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43NO11S3.C46H33NO10S3.C46H35O6P.C39H29NO11S3.C37H37O5P.C27H23O5P/c1-31-6-13-37(14-7-31)57-43-4-3-5-44(42(43)29-50)58-38-15-9-35(10-16-38)48-25-33-22-34(26-48)28-49(27-33,30-48)36-11-17-39(18-12-36)59-45-21-20-41(24-47(45)64(54,55)56)63(52,53)40-19-8-32(2)46(23-40)62-61-60-51;1-29-8-7-13-42(39(29)28-47)54-33-19-15-31(16-20-33)46(40-11-5-3-9-37(40)38-10-4-6-12-41(38)46)32-17-21-34(22-18-32)55-43-25-24-36(27-45(43)60(51,52)53)59(49,50)35-23-14-30(2)44(26-35)58-57-56-48;1-48-33-23-19-31(20-24-33)46(40-15-7-3-11-36(40)37-12-4-8-16-41(37)46)32-21-25-34(26-22-32)50-30-51-35-27-28-43(49-2)45(29-35)53(47)44-18-10-6-14-39(44)38-13-5-9-17-42(38)52-53;1-25-6-13-29(14-7-25)47-35-4-3-5-36(34(35)24-40)48-30-15-9-27(10-16-30)28-11-17-31(18-12-28)49-37-21-20-33(23-39(37)54(44,45)46)53(42,43)32-19-8-26(2)38(22-32)52-51-50-41;1-36-19-25-17-26(20-36)22-37(21-25,23-36)27-11-13-28(14-12-27)40-24-41-29-15-16-33(39-2)35(18-29)43(38)34-10-6-4-8-31(34)30-7-3-5-9-32(30)42-43;1-19-11-13-20(14-12-19)30-18-31-21-15-16-25(29-2)27(17-21)33(28)26-10-6-4-8-23(26)22-7-3-5-9-24(22)32-33/h3-21,23-24,33-34,51H,22,25-28,30H2,1-2H3,(H,54,55,56);3-27,48H,1-2H3,(H,51,52,53);3-29H,30H2,1-2H3;3-23,41H,1-2H3,(H,44,45,46);3-16,18,25-26H,17,19-24H2,1-2H3;3-17H,18H2,1-2H3.
What are the key properties of 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 4323.78 g/mol, XLogP of 55.94, 61 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]-1-adamantyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[4-[2-cyano-3-(4-methylphenoxy)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[9-[4-(2-cyano-3-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;6-[2-methoxy-5-[[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[[4-(3-methyl-1-adamantyl)phenoxy]methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-[2-methoxy-5-[(4-methylphenoxy)methoxy]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 162118282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).