2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol

C64H68N16O4 — CID 139182769

IUPAC2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C32H34N8O2/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3
InChIKeyNDHPLDFETRYDCC-UHFFFAOYSA-N
MW1125.36 g/mol
LogP9.49
Rot. Bonds18

About 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol

2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol (PubChem CID 139182769) has the molecular formula C64H68N16O4 and a molecular weight of 1125.36 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol
PubChem CID139182769
Molecular FormulaC64H68N16O4
Molecular Weight1125.36 g/mol
Exact Mass1124.56
IUPAC Name2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C32H34N8O2/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3
InChIKeyNDHPLDFETRYDCC-UHFFFAOYSA-N
XLogP9.49
TPSA216.72 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.36
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol (CID 139182769) is 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol is Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol?
The InChIKey is NDHPLDFETRYDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H34N8O2/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol?
2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol has a molecular weight of 1125.36 g/mol, XLogP of 9.49, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 139182769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).