4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid

C96H74N2O20S4 — CID 176741380

IUPAC4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3cccc(-c4ccccc4)c3)c3c4c(Oc5cccc(-c6ccccc6)c5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)c(-c8cccc(S(=O)(=O)O)c8)c7)c(c7c(Oc8ccc(S(=O)(=O)O)c(-c9cccc(S(=O)(=O)O)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C96H74N2O20S4/c1-51(2)67-33-19-34-68(52(3)4)91(67)97-93(99)73-47-77(115-61-29-15-25-57(41-61)55-21-11-9-12-22-55)85-86-78(116-62-30-16-26-58(42-62)56-23-13-10-14-24-56)48-74-84-76(96(102)98(94(74)100)92-69(53(5)6)35-20-36-70(92)54(7)8)50-80(118-64-38-40-82(122(112,113)114)72(46-64)60-28-18-32-66(44-60)120(106,107)108)88(90(84)86)87-79(49-75(95(97)101)83(73)89(85)87)117-63-37-39-81(121(109,110)111)71(45-63)59-27-17-31-65(43-59)119(103,104)105/h9-54H,1-8H3,(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)
InChIKeyQSUNKLFHQFJTSK-UHFFFAOYSA-N
MW1703.91 g/mol
LogP22.66
Rot. Bonds22

About 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid

4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid (PubChem CID 176741380) has the molecular formula C96H74N2O20S4 and a molecular weight of 1703.91 g/mol. Its IUPAC name is 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid
PubChem CID176741380
Molecular FormulaC96H74N2O20S4
Molecular Weight1703.91 g/mol
Exact Mass1702.37
IUPAC Name4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3cccc(-c4ccccc4)c3)c3c4c(Oc5cccc(-c6ccccc6)c5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)c(-c8cccc(S(=O)(=O)O)c8)c7)c(c7c(Oc8ccc(S(=O)(=O)O)c(-c9cccc(S(=O)(=O)O)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C96H74N2O20S4/c1-51(2)67-33-19-34-68(52(3)4)91(67)97-93(99)73-47-77(115-61-29-15-25-57(41-61)55-21-11-9-12-22-55)85-86-78(116-62-30-16-26-58(42-62)56-23-13-10-14-24-56)48-74-84-76(96(102)98(94(74)100)92-69(53(5)6)35-20-36-70(92)54(7)8)50-80(118-64-38-40-82(122(112,113)114)72(46-64)60-28-18-32-66(44-60)120(106,107)108)88(90(84)86)87-79(49-75(95(97)101)83(73)89(85)87)117-63-37-39-81(121(109,110)111)71(45-63)59-27-17-31-65(43-59)119(103,104)105/h9-54H,1-8H3,(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)
InChIKeyQSUNKLFHQFJTSK-UHFFFAOYSA-N
XLogP22.66
TPSA329.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.91
LogP ≤ 522.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid with MolForge

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Related Compounds

7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-hydroxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 101354767
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetraphenoxy-8,17-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,19-dione;7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetraphenoxy-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,17-dione;methane
CID 157225170
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 135251979
tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate
CID 102082886
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785
11-cyclohexa-1,3-dien-1-yloxy-7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-triphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 163925172
4-[[7,18-bis[2,6-bis(2-phenylethyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
CID 149094992
4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
CID 89189802
4-[[7,18-bis[2,6-bis(2-ethylbutyl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
CID 162477623
4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid
CID 170030844
7,18-bis(2,6-dimethylphenyl)-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194238
[4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-14,22,26-tris[4-[methyl(diphenyl)phosphaniumyl]-2-[4-[methyl(diphenyl)phosphaniumyl]phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-3-(4-diphenylphosphaniumylphenyl)phenyl]-methyl-diphenylphosphanium
CID 176741387

Frequently Asked Questions

What is the IUPAC name of 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid (CID 176741380) is 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3cccc(-c4ccccc4)c3)c3c4c(Oc5cccc(-c6ccccc6)c5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)c(-c8cccc(S(=O)(=O)O)c8)c7)c(c7c(Oc8ccc(S(=O)(=O)O)c(-c9cccc(S(=O)(=O)O)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid?
The InChIKey is QSUNKLFHQFJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N2O20S4/c1-51(2)67-33-19-34-68(52(3)4)91(67)97-93(99)73-47-77(115-61-29-15-25-57(41-61)55-21-11-9-12-22-55)85-86-78(116-62-30-16-26-58(42-62)56-23-13-10-14-24-56)48-74-84-76(96(102)98(94(74)100)92-69(53(5)6)35-20-36-70(92)54(7)8)50-80(118-64-38-40-82(122(112,113)114)72(46-64)60-28-18-32-66(44-60)120(106,107)108)88(90(84)86)87-79(49-75(95(97)101)83(73)89(85)87)117-63-37-39-81(121(109,110)111)71(45-63)59-27-17-31-65(43-59)119(103,104)105/h9-54H,1-8H3,(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114).
What are the key properties of 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid?
4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid has a molecular weight of 1703.91 g/mol, XLogP of 22.66, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22,26-bis(3-phenylphenoxy)-14-[4-sulfo-3-(3-sulfophenyl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]-2-(3-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 176741380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).