2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol

C32H32N12O2 — CID 136507445

IUPAC2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol
SMILESCCCNc1nc(Nc2cc(C)cc(/N=N/c3ccccc3N)c2O)nc(Nc2cc(C)cc(-n3nc4ccccc4n3)c2O)n1
InChIInChI=1S/C32H32N12O2/c1-4-13-34-30-37-31(35-24-14-18(2)16-26(28(24)45)41-40-21-10-6-5-9-20(21)33)39-32(38-30)36-25-15-19(3)17-27(29(25)46)44-42-22-11-7-8-12-23(22)43-44/h5-12,14-17,45-46H,4,13,33H2,1-3H3,(H3,34,35,36,37,38,39)/b41-40+
InChIKeyPBCUWPORAZGJLT-CDJCAARLSA-N
MW616.69 g/mol
LogP6.94
Rot. Bonds10

About 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol

2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol (PubChem CID 136507445) has the molecular formula C32H32N12O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol
PubChem CID136507445
Molecular FormulaC32H32N12O2
Molecular Weight616.69 g/mol
Exact Mass616.28
IUPAC Name2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol
SMILESCCCNc1nc(Nc2cc(C)cc(/N=N/c3ccccc3N)c2O)nc(Nc2cc(C)cc(-n3nc4ccccc4n3)c2O)n1
InChIInChI=1S/C32H32N12O2/c1-4-13-34-30-37-31(35-24-14-18(2)16-26(28(24)45)41-40-21-10-6-5-9-20(21)33)39-32(38-30)36-25-15-19(3)17-27(29(25)46)44-42-22-11-7-8-12-23(22)43-44/h5-12,14-17,45-46H,4,13,33H2,1-3H3,(H3,34,35,36,37,38,39)/b41-40+
InChIKeyPBCUWPORAZGJLT-CDJCAARLSA-N
XLogP6.94
TPSA196.67 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol?
The IUPAC name of 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol (CID 136507445) is 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol.
What is the SMILES notation for 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol?
The canonical SMILES for 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol is CCCNc1nc(Nc2cc(C)cc(/N=N/c3ccccc3N)c2O)nc(Nc2cc(C)cc(-n3nc4ccccc4n3)c2O)n1.
What is the InChIKey of 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol?
The InChIKey is PBCUWPORAZGJLT-CDJCAARLSA-N. The full InChI is InChI=1S/C32H32N12O2/c1-4-13-34-30-37-31(35-24-14-18(2)16-26(28(24)45)41-40-21-10-6-5-9-20(21)33)39-32(38-30)36-25-15-19(3)17-27(29(25)46)44-42-22-11-7-8-12-23(22)43-44/h5-12,14-17,45-46H,4,13,33H2,1-3H3,(H3,34,35,36,37,38,39)/b41-40+.
What are the key properties of 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol?
2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol has a molecular weight of 616.69 g/mol, XLogP of 6.94, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)diazenyl]-6-[[4-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylanilino]-6-(propylamino)-1,3,5-triazin-2-yl]amino]-4-methylphenol is sourced from PubChem (CID 136507445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).