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

C92H66N2O20S4 — CID 149094992

About 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

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 (PubChem CID 149094992) has the molecular formula C92H66N2O20S4 and a molecular weight of 1647.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 149094992
• Molecular Formula: C92H66N2O20S4
• Molecular Weight: 1647.80 g/mol
• Exact Mass: 1646.31
• IUPAC Name: 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
• 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(CCc2ccccc2)cccc1CCc1ccccc1)c64)C(=O)N(c1c(CCc2ccccc2)cccc1CCc1ccccc1)C5=O
• InChI: InChI=1S/C92H66N2O20S4/c95-89-71-51-75(111-63-35-43-67(44-36-63)115(99,100)101)81-83-77(113-65-39-47-69(48-40-65)117(105,106)107)53-73-80-74(92(98)94(91(73)97)88-61(33-29-57-19-9-3-10-20-57)25-14-26-62(88)34-30-58-21-11-4-12-22-58)54-78(114-66-41-49-70(50-42-66)118(108,109)110)84(86(80)83)82-76(112-64-37-45-68(46-38-64)116(102,103)104)52-72(79(71)85(81)82)90(96)93(89)87-59(31-27-55-15-5-1-6-16-55)23-13-24-60(87)32-28-56-17-7-2-8-18-56/h1-26,35-54H,27-34H2,(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)
• InChIKey: QTKQYQBMHSGANW-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 329.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.80
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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(CCc2ccccc2)cccc1CCc1ccccc1)c64)C(=O)N(c1c(CCc2ccccc2)cccc1CCc1ccccc1)C5=O.

What is the InChIKey of 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?

The InChIKey is QTKQYQBMHSGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H66N2O20S4/c95-89-71-51-75(111-63-35-43-67(44-36-63)115(99,100)101)81-83-77(113-65-39-47-69(48-40-65)117(105,106)107)53-73-80-74(92(98)94(91(73)97)88-61(33-29-57-19-9-3-10-20-57)25-14-26-62(88)34-30-58-21-11-4-12-22-58)54-78(114-66-41-49-70(50-42-66)118(108,109)110)84(86(80)83)82-76(112-64-37-45-68(46-38-64)116(102,103)104)52-72(79(71)85(81)82)90(96)93(89)87-59(31-27-55-15-5-1-6-16-55)23-13-24-60(87)32-28-56-17-7-2-8-18-56/h1-26,35-54H,27-34H2,(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110).

What are the key properties of 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?

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 has a molecular weight of 1647.80 g/mol, XLogP of 18.64, 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-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 is sourced from PubChem (CID 149094992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).