bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide

C34H48N2O2STi — CID 139130538

IUPACbis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
SMILESC/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.C/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.[S-2].[Ti+4]
InChIInChI=1S/2C17H25NO.S.Ti/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;;/h2*7-12,19H,1-6H3;;/q;;-2;+4/p-2/b2*14-10-,18-13+;;
InChIKeyBPPBTQVPQCEYKT-SNTBUMKISA-L
MW596.70 g/mol
LogP8.57
Rot. Bonds8

About bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide

bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide (PubChem CID 139130538) has the molecular formula C34H48N2O2STi and a molecular weight of 596.70 g/mol. Its IUPAC name is bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide.

Molecular Properties

Compound Namebis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
PubChem CID139130538
Molecular FormulaC34H48N2O2STi
Molecular Weight596.70 g/mol
Exact Mass596.29
IUPAC Namebis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
SMILESC/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.C/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.[S-2].[Ti+4]
InChIInChI=1S/2C17H25NO.S.Ti/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;;/h2*7-12,19H,1-6H3;;/q;;-2;+4/p-2/b2*14-10-,18-13+;;
InChIKeyBPPBTQVPQCEYKT-SNTBUMKISA-L
XLogP8.57
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);bis(palladium(2+));diacetate
CID 139128645
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
CID 139137651
CID 139137651
copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide
CID 139133972
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);hexane;tris(oxygen(2-));bis(vanadium(4+))
CID 139180324
copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;pyridine
CID 139133313
tetramagnesium;tetrakis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);toluene;tetraiodide
CID 139088211
[2,6-di(propan-2-yl)phenyl]-[(E)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 177489301
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
azanide;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;manganese(2+);oxolane
CID 153286122

Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide?
The IUPAC name of bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide (CID 139130538) is bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide.
What is the SMILES notation for bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide?
The canonical SMILES for bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide is C/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.C/C([O-])=C/C(C)=N/c1c(C(C)C)cccc1C(C)C.[S-2].[Ti+4].
What is the InChIKey of bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide?
The InChIKey is BPPBTQVPQCEYKT-SNTBUMKISA-L. The full InChI is InChI=1S/2C17H25NO.S.Ti/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;;/h2*7-12,19H,1-6H3;;/q;;-2;+4/p-2/b2*14-10-,18-13+;;.
What are the key properties of bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide?
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide has a molecular weight of 596.70 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide is sourced from PubChem (CID 139130538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).