8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene

C51H63N3O12S3 — CID 10724704

IUPAC8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCOCc3cc4cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOCc3cc(cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOC4)COCC2)cc1
InChIInChI=1S/C51H63N3O12S3/c1-40-4-10-49(11-5-40)67(55,56)52-16-22-61-34-43-28-45-32-47(30-43)38-65-26-20-54(69(59,60)51-14-8-42(3)9-15-51)21-27-66-39-48-31-44(35-62-23-17-52)29-46(33-48)37-64-25-19-53(18-24-63-36-45)68(57,58)50-12-6-41(2)7-13-50/h4-15,28-33H,16-27,34-39H2,1-3H3
InChIKeyNXLQOYBNRMWALR-UHFFFAOYSA-N
MW1006.27 g/mol
LogP6.51
Rot. Bonds6

About 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene

8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene (PubChem CID 10724704) has the molecular formula C51H63N3O12S3 and a molecular weight of 1006.27 g/mol. Its IUPAC name is 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene.

Molecular Properties

Compound Name8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene
PubChem CID10724704
Molecular FormulaC51H63N3O12S3
Molecular Weight1006.27 g/mol
Exact Mass1005.36
IUPAC Name8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCOCc3cc4cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOCc3cc(cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOC4)COCC2)cc1
InChIInChI=1S/C51H63N3O12S3/c1-40-4-10-49(11-5-40)67(55,56)52-16-22-61-34-43-28-45-32-47(30-43)38-65-26-20-54(69(59,60)51-14-8-42(3)9-15-51)21-27-66-39-48-31-44(35-62-23-17-52)29-46(33-48)37-64-25-19-53(18-24-63-36-45)68(57,58)50-12-6-41(2)7-13-50/h4-15,28-33H,16-27,34-39H2,1-3H3
InChIKeyNXLQOYBNRMWALR-UHFFFAOYSA-N
XLogP6.51
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.27
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene?
The IUPAC name of 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene (CID 10724704) is 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene.
What is the SMILES notation for 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene?
The canonical SMILES for 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene is Cc1ccc(S(=O)(=O)N2CCOCc3cc4cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOCc3cc(cc(c3)COCCN(S(=O)(=O)c3ccc(C)cc3)CCOC4)COCC2)cc1.
What is the InChIKey of 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene?
The InChIKey is NXLQOYBNRMWALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3O12S3/c1-40-4-10-49(11-5-40)67(55,56)52-16-22-61-34-43-28-45-32-47(30-43)38-65-26-20-54(69(59,60)51-14-8-42(3)9-15-51)21-27-66-39-48-31-44(35-62-23-17-52)29-46(33-48)37-64-25-19-53(18-24-63-36-45)68(57,58)50-12-6-41(2)7-13-50/h4-15,28-33H,16-27,34-39H2,1-3H3.
What are the key properties of 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene?
8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene has a molecular weight of 1006.27 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22,33-tris-(4-methylphenyl)sulfonyl-5,11,19,25,30,36-hexaoxa-8,22,33-triazatetracyclo[13.13.9.13,27.113,17]nonatriaconta-1(28),2,13,15,17(39),27(38)-hexaene is sourced from PubChem (CID 10724704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).