4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid

C48H26N2O7S — CID 90334245

IUPAC4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C7=O
InChIInChI=1S/C48H26N2O7S/c1-22-4-3-5-23(2)44(22)50-47(53)36-20-16-32-28-12-10-26-30-14-18-34-42-35(46(52)49(45(34)51)24-6-8-25(9-7-24)58(55,56)57)19-15-31(40(30)42)27-11-13-29(39(28)38(26)27)33-17-21-37(48(50)54)43(36)41(32)33/h3-21H,1-2H3,(H,55,56,57)
InChIKeyYZUGLBRUWNKPIU-UHFFFAOYSA-N
MW774.81 g/mol
LogP10.10
Rot. Bonds3

About 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid

4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid (PubChem CID 90334245) has the molecular formula C48H26N2O7S and a molecular weight of 774.81 g/mol. Its IUPAC name is 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid
PubChem CID90334245
Molecular FormulaC48H26N2O7S
Molecular Weight774.81 g/mol
Exact Mass774.15
IUPAC Name4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C7=O
InChIInChI=1S/C48H26N2O7S/c1-22-4-3-5-23(2)44(22)50-47(53)36-20-16-32-28-12-10-26-30-14-18-34-42-35(46(52)49(45(34)51)24-6-8-25(9-7-24)58(55,56)57)19-15-31(40(30)42)27-11-13-29(39(28)38(26)27)33-17-21-37(48(50)54)43(36)41(32)33/h3-21H,1-2H3,(H,55,56,57)
InChIKeyYZUGLBRUWNKPIU-UHFFFAOYSA-N
XLogP10.10
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.81
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid?
The IUPAC name of 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid (CID 90334245) is 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid?
The canonical SMILES for 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid is Cc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1ccc(S(=O)(=O)O)cc1)C7=O.
What is the InChIKey of 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid?
The InChIKey is YZUGLBRUWNKPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2O7S/c1-22-4-3-5-23(2)44(22)50-47(53)36-20-16-32-28-12-10-26-30-14-18-34-42-35(46(52)49(45(34)51)24-6-8-25(9-7-24)58(55,56)57)19-15-31(40(30)42)27-11-13-29(39(28)38(26)27)33-17-21-37(48(50)54)43(36)41(32)33/h3-21H,1-2H3,(H,55,56,57).
What are the key properties of 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid?
4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid has a molecular weight of 774.81 g/mol, XLogP of 10.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-(2,6-dimethylphenyl)-6,8,21,23-tetraoxo-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaen-7-yl]benzenesulfonic acid is sourced from PubChem (CID 90334245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).