5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid

C44H54N10O18S4Si2 — CID 136912382

IUPAC5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid
SMILESCO[Si](CCC/N=c1\nc(-c2ccc(/C=C/c3ccc(-c4n/c(=N\CCC[Si](OC)(OC)OC)[nH]/c(=N\c5cccc(S(=O)(=O)O)c5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2cccc(S(=O)(=O)O)c2)[nH]1)(OC)OC
InChIInChI=1S/C44H54N10O18S4Si2/c1-67-77(68-2,69-3)23-9-21-45-41-49-39(51-43(53-41)47-33-11-7-13-35(27-33)73(55,56)57)31-19-17-29(37(25-31)75(61,62)63)15-16-30-18-20-32(26-38(30)76(64,65)66)40-50-42(46-22-10-24-78(70-4,71-5)72-6)54-44(52-40)48-34-12-8-14-36(28-34)74(58,59)60/h7-8,11-20,25-28H,9-10,21-24H2,1-6H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b16-15+
InChIKeyLEOABCAJDQKRTN-FOCLMDBBSA-N
MW1195.41 g/mol
LogP3.08
Rot. Bonds24

About 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid

5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 136912382) has the molecular formula C44H54N10O18S4Si2 and a molecular weight of 1195.41 g/mol. Its IUPAC name is 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid
PubChem CID136912382
Molecular FormulaC44H54N10O18S4Si2
Molecular Weight1195.41 g/mol
Exact Mass1194.20
IUPAC Name5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid
SMILESCO[Si](CCC/N=c1\nc(-c2ccc(/C=C/c3ccc(-c4n/c(=N\CCC[Si](OC)(OC)OC)[nH]/c(=N\c5cccc(S(=O)(=O)O)c5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2cccc(S(=O)(=O)O)c2)[nH]1)(OC)OC
InChIInChI=1S/C44H54N10O18S4Si2/c1-67-77(68-2,69-3)23-9-21-45-41-49-39(51-43(53-41)47-33-11-7-13-35(27-33)73(55,56)57)31-19-17-29(37(25-31)75(61,62)63)15-16-30-18-20-32(26-38(30)76(64,65)66)40-50-42(46-22-10-24-78(70-4,71-5)72-6)54-44(52-40)48-34-12-8-14-36(28-34)74(58,59)60/h7-8,11-20,25-28H,9-10,21-24H2,1-6H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b16-15+
InChIKeyLEOABCAJDQKRTN-FOCLMDBBSA-N
XLogP3.08
TPSA411.24 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.41
LogP ≤ 53.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid (CID 136912382) is 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid is CO[Si](CCC/N=c1\nc(-c2ccc(/C=C/c3ccc(-c4n/c(=N\CCC[Si](OC)(OC)OC)[nH]/c(=N\c5cccc(S(=O)(=O)O)c5)[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2cccc(S(=O)(=O)O)c2)[nH]1)(OC)OC.
What is the InChIKey of 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is LEOABCAJDQKRTN-FOCLMDBBSA-N. The full InChI is InChI=1S/C44H54N10O18S4Si2/c1-67-77(68-2,69-3)23-9-21-45-41-49-39(51-43(53-41)47-33-11-7-13-35(27-33)73(55,56)57)31-19-17-29(37(25-31)75(61,62)63)15-16-30-18-20-32(26-38(30)76(64,65)66)40-50-42(46-22-10-24-78(70-4,71-5)72-6)54-44(52-40)48-34-12-8-14-36(28-34)74(58,59)60/h7-8,11-20,25-28H,9-10,21-24H2,1-6H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b16-15+.
What are the key properties of 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid?
5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1195.41 g/mol, XLogP of 3.08, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]-2-[(E)-2-[2-sulfo-4-[6-(3-sulfophenyl)imino-4-(3-trimethoxysilylpropylimino)-1H-1,3,5-triazin-2-yl]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 136912382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).