4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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

C92H46F20N2O20S4 — CID 162477621

About 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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

4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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 (PubChem CID 162477621) has the molecular formula C92H46F20N2O20S4 and a molecular weight of 2007.60 g/mol. Its IUPAC name is 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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.

Molecular Properties

• Compound Name: 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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
• PubChem CID: 162477621
• Molecular Formula: C92H46F20N2O20S4
• Molecular Weight: 2007.60 g/mol
• Exact Mass: 2006.12
• IUPAC Name: 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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
• SMILES: O=C1c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C(=O)N1c1c(CCc2c(F)c(F)c(F)c(F)c2F)cccc1CCc1c(F)c(F)c(F)c(F)c1F)c64)C(=O)N(c1c(CCc2c(F)c(F)c(F)c(F)c2F)cccc1CCc1c(F)c(F)c(F)c(F)c1F)C5=O
• InChI: InChI=1S/C92H46F20N2O20S4/c93-67-47(68(94)76(102)83(109)75(67)101)27-7-35-3-1-4-36(8-28-48-69(95)77(103)84(110)78(104)70(48)96)87(35)113-89(115)51-31-55(131-39-11-19-43(20-12-39)135(119,120)121)61-63-57(133-41-15-23-45(24-16-41)137(125,126)127)33-53-60-54(92(118)114(91(53)117)88-37(9-29-49-71(97)79(105)85(111)80(106)72(49)98)5-2-6-38(88)10-30-50-73(99)81(107)86(112)82(108)74(50)100)34-58(134-42-17-25-46(26-18-42)138(128,129)130)64(66(60)63)62-56(32-52(90(113)116)59(51)65(61)62)132-40-13-21-44(22-14-40)136(122,123)124/h1-6,11-26,31-34H,7-10,27-30H2,(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)
• InChIKey: SLSIWKXYLPKFMF-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 329.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.60
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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?

The IUPAC name of 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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 162477621) is 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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.

What is the SMILES notation for 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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?

The canonical SMILES for 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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 is O=C1c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C(=O)N1c1c(CCc2c(F)c(F)c(F)c(F)c2F)cccc1CCc1c(F)c(F)c(F)c(F)c1F)c64)C(=O)N(c1c(CCc2c(F)c(F)c(F)c(F)c2F)cccc1CCc1c(F)c(F)c(F)c(F)c1F)C5=O.

What is the InChIKey of 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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?

The InChIKey is SLSIWKXYLPKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H46F20N2O20S4/c93-67-47(68(94)76(102)83(109)75(67)101)27-7-35-3-1-4-36(8-28-48-69(95)77(103)84(110)78(104)70(48)96)87(35)113-89(115)51-31-55(131-39-11-19-43(20-12-39)135(119,120)121)61-63-57(133-41-15-23-45(24-16-41)137(125,126)127)33-53-60-54(92(118)114(91(53)117)88-37(9-29-49-71(97)79(105)85(111)80(106)72(49)98)5-2-6-38(88)10-30-50-73(99)81(107)86(112)82(108)74(50)100)34-58(134-42-17-25-46(26-18-42)138(128,129)130)64(66(60)63)62-56(32-52(90(113)116)59(51)65(61)62)132-40-13-21-44(22-14-40)136(122,123)124/h1-6,11-26,31-34H,7-10,27-30H2,(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130).

What are the key properties of 4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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?

4-[[7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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 has a molecular weight of 2007.60 g/mol, XLogP of 21.42, 26 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-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]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 is sourced from PubChem (CID 162477621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).