disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate

C44H25F2N3Na2O6S3 — CID 11029290

IUPACdisodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C44H27F2N3O6S3.2Na/c45-29-9-1-27(2-10-29)43-37-21-19-35(48-37)41(25-5-13-31(14-6-25)57(50,51)52)33-17-18-34(47-33)42(26-7-15-32(16-8-26)58(53,54)55)36-20-22-38(49-36)44(40-24-23-39(43)56-40)28-3-11-30(46)12-4-28;;/h1-24,47H,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyOTSKARNAXSQXMF-GIAQKWRESA-L
MW871.88 g/mol
LogP4.15
Rot. Bonds6

About disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate

disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate (PubChem CID 11029290) has the molecular formula C44H25F2N3Na2O6S3 and a molecular weight of 871.88 g/mol. Its IUPAC name is disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate
PubChem CID11029290
Molecular FormulaC44H25F2N3Na2O6S3
Molecular Weight871.88 g/mol
Exact Mass871.07
IUPAC Namedisodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C44H27F2N3O6S3.2Na/c45-29-9-1-27(2-10-29)43-37-21-19-35(48-37)41(25-5-13-31(14-6-25)57(50,51)52)33-17-18-34(47-33)42(26-7-15-32(16-8-26)58(53,54)55)36-20-22-38(49-36)44(40-24-23-39(43)56-40)28-3-11-30(46)12-4-28;;/h1-24,47H,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyOTSKARNAXSQXMF-GIAQKWRESA-L
XLogP4.15
TPSA155.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate?
The IUPAC name of disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate (CID 11029290) is disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate.
What is the SMILES notation for disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate?
The canonical SMILES for disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate?
The InChIKey is OTSKARNAXSQXMF-GIAQKWRESA-L. The full InChI is InChI=1S/C44H27F2N3O6S3.2Na/c45-29-9-1-27(2-10-29)43-37-21-19-35(48-37)41(25-5-13-31(14-6-25)57(50,51)52)33-17-18-34(47-33)42(26-7-15-32(16-8-26)58(53,54)55)36-20-22-38(49-36)44(40-24-23-39(43)56-40)28-3-11-30(46)12-4-28;;/h1-24,47H,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;.
What are the key properties of disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate?
disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate has a molecular weight of 871.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate is sourced from PubChem (CID 11029290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).