5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C55H42N12O17S6 — CID 89221179

IUPAC5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(O)c1cc2nn(-c3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/C=C/c7ccc(-n8nc9cc(S(=O)O)c%10ccccc%10c9n8)cc7S(=O)(=O)O)c(S(=O)(=O)O)c6)nc(N6CCOCC6)n5)cc4SOOO)c(S(=O)(=O)O)c3)nc2c2ccccc12
InChIInChI=1S/C55H42N12O17S6/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60)/b10-9+,12-11+
InChIKeySSFHKWNSWIVOLU-HULFFUFUSA-N
MW1335.41 g/mol
LogP8.64
Rot. Bonds19

About 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 89221179) has the molecular formula C55H42N12O17S6 and a molecular weight of 1335.41 g/mol. Its IUPAC name is 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID89221179
Molecular FormulaC55H42N12O17S6
Molecular Weight1335.41 g/mol
Exact Mass1334.11
IUPAC Name5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(O)c1cc2nn(-c3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/C=C/c7ccc(-n8nc9cc(S(=O)O)c%10ccccc%10c9n8)cc7S(=O)(=O)O)c(S(=O)(=O)O)c6)nc(N6CCOCC6)n5)cc4SOOO)c(S(=O)(=O)O)c3)nc2c2ccccc12
InChIInChI=1S/C55H42N12O17S6/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60)/b10-9+,12-11+
InChIKeySSFHKWNSWIVOLU-HULFFUFUSA-N
XLogP8.64
TPSA413.02 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.41
LogP ≤ 58.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic 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 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 89221179) is 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(O)c1cc2nn(-c3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/C=C/c7ccc(-n8nc9cc(S(=O)O)c%10ccccc%10c9n8)cc7S(=O)(=O)O)c(S(=O)(=O)O)c6)nc(N6CCOCC6)n5)cc4SOOO)c(S(=O)(=O)O)c3)nc2c2ccccc12.
What is the InChIKey of 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is SSFHKWNSWIVOLU-HULFFUFUSA-N. The full InChI is InChI=1S/C55H42N12O17S6/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60)/b10-9+,12-11+.
What are the key properties of 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1335.41 g/mol, XLogP of 8.64, 19 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-(5-sulfinobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 89221179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).