(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C42H30N10O8S — CID 172945221

IUPAC(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3n/c(=N/c4ccccc4)nc(Nc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C42H30N10O8S/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57/h1-21,44,51H,43H2,(H,56,57)(H,58,59,60)(H3,45,46,47,48,49,50)/b52-27+
InChIKeyUVOVPMVINFDOOZ-MGNJYONDSA-N
MW834.83 g/mol
LogP5.79
Rot. Bonds11

About (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 172945221) has the molecular formula C42H30N10O8S and a molecular weight of 834.83 g/mol. Its IUPAC name is (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID172945221
Molecular FormulaC42H30N10O8S
Molecular Weight834.83 g/mol
Exact Mass834.20
IUPAC Name(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3n/c(=N/c4ccccc4)nc(Nc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C42H30N10O8S/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57/h1-21,44,51H,43H2,(H,56,57)(H,58,59,60)(H3,45,46,47,48,49,50)/b52-27+
InChIKeyUVOVPMVINFDOOZ-MGNJYONDSA-N
XLogP5.79
TPSA283.31 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500834.83
LogP ≤ 55.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 172945221) is (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3n/c(=N/c4ccccc4)nc(Nc4ccc(N/N=C5\C=CC(=O)C(C(=O)O)=C5)cc4)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is UVOVPMVINFDOOZ-MGNJYONDSA-N. The full InChI is InChI=1S/C42H30N10O8S/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57/h1-21,44,51H,43H2,(H,56,57)(H,58,59,60)(H3,45,46,47,48,49,50)/b52-27+.
What are the key properties of (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 834.83 g/mol, XLogP of 5.79, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[[6-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 172945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).