bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))

C77H94Cl2N16O8Ti2 — CID 139111939

IUPACbis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.[Ti+4].[Ti+4]
InChIInChI=1S/2C32H34N8O2.4C3H7O.CH2Cl2.2Ti/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;4*1-3(2)4;2-1-3;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;4*3H,1-2H3;1H2;;/q;;4*-1;;2*+4/p-4
InChIKeyNIYAUGAXWWVUPP-UHFFFAOYSA-J
MW1538.34 g/mol
LogP7.40
Rot. Bonds18

About bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))

bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) (PubChem CID 139111939) has the molecular formula C77H94Cl2N16O8Ti2 and a molecular weight of 1538.34 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

Compound Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))
PubChem CID139111939
Molecular FormulaC77H94Cl2N16O8Ti2
Molecular Weight1538.34 g/mol
Exact Mass1536.58
IUPAC Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.[Ti+4].[Ti+4]
InChIInChI=1S/2C32H34N8O2.4C3H7O.CH2Cl2.2Ti/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;4*1-3(2)4;2-1-3;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;4*3H,1-2H3;1H2;;/q;;4*-1;;2*+4/p-4
InChIKeyNIYAUGAXWWVUPP-UHFFFAOYSA-J
XLogP7.40
TPSA320.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.34
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) 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 bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))?
The IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) (CID 139111939) is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)).
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.[Ti+4].[Ti+4].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))?
The InChIKey is NIYAUGAXWWVUPP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C32H34N8O2.4C3H7O.CH2Cl2.2Ti/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;4*1-3(2)4;2-1-3;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;4*3H,1-2H3;1H2;;/q;;4*-1;;2*+4/p-4.
What are the key properties of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+))?
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 1538.34 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);dichloromethane;tetrakis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 139111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).