4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid

C43H42F2N10O18S4 — CID 121279389

IUPAC4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
SMILESCOc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCc4ccc(C(=O)O)cc4)nc(Nc4cc(F)c(/N=N/c5ccc(OC)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2F)cc1S(=O)(=O)O
InChIInChI=1S/C43H42F2N10O18S4/c1-70-34-11-9-26(17-38(34)76(64,65)66)52-54-30-21-36(72-13-3-15-74(58,59)60)32(19-28(30)44)47-42-49-41(46-23-24-5-7-25(8-6-24)40(56)57)50-43(51-42)48-33-20-29(45)31(22-37(33)73-14-4-16-75(61,62)63)55-53-27-10-12-35(71-2)39(18-27)77(67,68)69/h5-12,17-22H,3-4,13-16,23H2,1-2H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,46,47,48,49,50,51)/b54-52+,55-53+
InChIKeyQKOPFANSYKYJCY-UTTFBYFCSA-N
MW1153.12 g/mol
LogP7.60
Rot. Bonds26

About 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid

4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid (PubChem CID 121279389) has the molecular formula C43H42F2N10O18S4 and a molecular weight of 1153.12 g/mol. Its IUPAC name is 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
PubChem CID121279389
Molecular FormulaC43H42F2N10O18S4
Molecular Weight1153.12 g/mol
Exact Mass1152.15
IUPAC Name4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
SMILESCOc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCc4ccc(C(=O)O)cc4)nc(Nc4cc(F)c(/N=N/c5ccc(OC)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2F)cc1S(=O)(=O)O
InChIInChI=1S/C43H42F2N10O18S4/c1-70-34-11-9-26(17-38(34)76(64,65)66)52-54-30-21-36(72-13-3-15-74(58,59)60)32(19-28(30)44)47-42-49-41(46-23-24-5-7-25(8-6-24)40(56)57)50-43(51-42)48-33-20-29(45)31(22-37(33)73-14-4-16-75(61,62)63)55-53-27-10-12-35(71-2)39(18-27)77(67,68)69/h5-12,17-22H,3-4,13-16,23H2,1-2H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,46,47,48,49,50,51)/b54-52+,55-53+
InChIKeyQKOPFANSYKYJCY-UTTFBYFCSA-N
XLogP7.60
TPSA415.90 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.12
LogP ≤ 57.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid (CID 121279389) is 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid is COc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCc4ccc(C(=O)O)cc4)nc(Nc4cc(F)c(/N=N/c5ccc(OC)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2F)cc1S(=O)(=O)O.
What is the InChIKey of 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The InChIKey is QKOPFANSYKYJCY-UTTFBYFCSA-N. The full InChI is InChI=1S/C43H42F2N10O18S4/c1-70-34-11-9-26(17-38(34)76(64,65)66)52-54-30-21-36(72-13-3-15-74(58,59)60)32(19-28(30)44)47-42-49-41(46-23-24-5-7-25(8-6-24)40(56)57)50-43(51-42)48-33-20-29(45)31(22-37(33)73-14-4-16-75(61,62)63)55-53-27-10-12-35(71-2)39(18-27)77(67,68)69/h5-12,17-22H,3-4,13-16,23H2,1-2H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,46,47,48,49,50,51)/b54-52+,55-53+.
What are the key properties of 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid has a molecular weight of 1153.12 g/mol, XLogP of 7.60, 26 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4,6-bis[5-fluoro-4-[(4-methoxy-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 121279389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).