4-[22-(2,6-diethylphenyl)-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

C50H30N2O7S — CID 90780198

IUPAC4-[22-(2,6-diethylphenyl)-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
SMILESCCc1cccc(CC)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/C50H30N2O7S/c1-3-24-6-5-7-25(4-2)46(24)52-49(55)38-22-18-34-30-14-12-28-32-16-20-36-44-37(48(54)51(47(36)53)26-8-10-27(11-9-26)60(57,58)59)21-17-33(42(32)44)29-13-15-31(41(30)40(28)29)35-19-23-39(50(52)56)45(38)43(34)35/h5-23H,3-4H2,1-2H3,(H,57,58,59)
InChIKeyTVGLLNWRKYPBCK-UHFFFAOYSA-N
MW802.86 g/mol
LogP10.61
Rot. Bonds5

About 4-[22-(2,6-diethylphenyl)-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-diethylphenyl)-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 90780198) has the molecular formula C50H30N2O7S and a molecular weight of 802.86 g/mol. Its IUPAC name is 4-[22-(2,6-diethylphenyl)-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-diethylphenyl)-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 CID90780198
Molecular FormulaC50H30N2O7S
Molecular Weight802.86 g/mol
Exact Mass802.18
IUPAC Name4-[22-(2,6-diethylphenyl)-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
SMILESCCc1cccc(CC)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/C50H30N2O7S/c1-3-24-6-5-7-25(4-2)46(24)52-49(55)38-22-18-34-30-14-12-28-32-16-20-36-44-37(48(54)51(47(36)53)26-8-10-27(11-9-26)60(57,58)59)21-17-33(42(32)44)29-13-15-31(41(30)40(28)29)35-19-23-39(50(52)56)45(38)43(34)35/h5-23H,3-4H2,1-2H3,(H,57,58,59)
InChIKeyTVGLLNWRKYPBCK-UHFFFAOYSA-N
XLogP10.61
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.86
LogP ≤ 510.61
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-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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 90780198) is 4-[22-(2,6-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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 CCc1cccc(CC)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-diethylphenyl)-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 TVGLLNWRKYPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O7S/c1-3-24-6-5-7-25(4-2)46(24)52-49(55)38-22-18-34-30-14-12-28-32-16-20-36-44-37(48(54)51(47(36)53)26-8-10-27(11-9-26)60(57,58)59)21-17-33(42(32)44)29-13-15-31(41(30)40(28)29)35-19-23-39(50(52)56)45(38)43(34)35/h5-23H,3-4H2,1-2H3,(H,57,58,59).
What are the key properties of 4-[22-(2,6-diethylphenyl)-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-diethylphenyl)-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 802.86 g/mol, XLogP of 10.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-(2,6-diethylphenyl)-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 90780198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).