2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid

C44H32Cl2N10O20S6 — CID 136699129

IUPAC2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(/N=c2/[nH]c(Oc3ccc(Cl)cc3)n/c(=N\c3ccc(/C=C/c4ccc(/N=c5\nc(Oc6ccc(Cl)cc6)[nH]/c(=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1
InChIInChI=1S/C44H32Cl2N10O20S6/c45-25-5-11-29(12-6-25)75-43-53-39(51-41(55-43)49-33-21-31(77(57,58)59)15-17-35(33)79(63,64)65)47-27-9-3-23(37(19-27)81(69,70)71)1-2-24-4-10-28(20-38(24)82(72,73)74)48-40-52-42(56-44(54-40)76-30-13-7-26(46)8-14-30)50-34-22-32(78(60,61)62)16-18-36(34)80(66,67)68/h1-22H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b2-1+
InChIKeyMIPVEMLFVYYUKY-OWOJBTEDSA-N
MW1284.10 g/mol
LogP5.26
Rot. Bonds16

About 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid

2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid (PubChem CID 136699129) has the molecular formula C44H32Cl2N10O20S6 and a molecular weight of 1284.10 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
PubChem CID136699129
Molecular FormulaC44H32Cl2N10O20S6
Molecular Weight1284.10 g/mol
Exact Mass1281.95
IUPAC Name2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(/N=c2/[nH]c(Oc3ccc(Cl)cc3)n/c(=N\c3ccc(/C=C/c4ccc(/N=c5\nc(Oc6ccc(Cl)cc6)[nH]/c(=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1
InChIInChI=1S/C44H32Cl2N10O20S6/c45-25-5-11-29(12-6-25)75-43-53-39(51-41(55-43)49-33-21-31(77(57,58)59)15-17-35(33)79(63,64)65)47-27-9-3-23(37(19-27)81(69,70)71)1-2-24-4-10-28(20-38(24)82(72,73)74)48-40-52-42(56-44(54-40)76-30-13-7-26(46)8-14-30)50-34-22-32(78(60,61)62)16-18-36(34)80(66,67)68/h1-22H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b2-1+
InChIKeyMIPVEMLFVYYUKY-OWOJBTEDSA-N
XLogP5.26
TPSA483.06 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.10
LogP ≤ 55.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid (CID 136699129) is 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)O)c(/N=c2/[nH]c(Oc3ccc(Cl)cc3)n/c(=N\c3ccc(/C=C/c4ccc(/N=c5\nc(Oc6ccc(Cl)cc6)[nH]/c(=N/c6cc(S(=O)(=O)O)ccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1.
What is the InChIKey of 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?
The InChIKey is MIPVEMLFVYYUKY-OWOJBTEDSA-N. The full InChI is InChI=1S/C44H32Cl2N10O20S6/c45-25-5-11-29(12-6-25)75-43-53-39(51-41(55-43)49-33-21-31(77(57,58)59)15-17-35(33)79(63,64)65)47-27-9-3-23(37(19-27)81(69,70)71)1-2-24-4-10-28(20-38(24)82(72,73)74)48-40-52-42(56-44(54-40)76-30-13-7-26(46)8-14-30)50-34-22-32(78(60,61)62)16-18-36(34)80(66,67)68/h1-22H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b2-1+.
What are the key properties of 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid?
2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid has a molecular weight of 1284.10 g/mol, XLogP of 5.26, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenoxy)-4-[4-[(E)-2-[4-[[6-(4-chlorophenoxy)-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136699129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).