difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one

C29H27F2NO4Ti — CID 11261179

IUPACdifluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(OC)=C1.F[Ti]F
InChIInChI=1S/C29H27NO4.2FH.Ti/c1-33-25-18-22(27(31)26(19-25)34-2)20-30-28(21-12-6-3-7-13-21)29(32,23-14-8-4-9-15-23)24-16-10-5-11-17-24;;;/h3-20,28,30,32H,1-2H3;2*1H;/q;;;+2/p-2/b22-20-;;;/t28-;;;/m1.../s1
InChIKeyMCGTYAMWMQXTGA-WTACTRKHSA-L
MW539.40 g/mol
LogP5.62
Rot. Bonds8

About difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one

difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 11261179) has the molecular formula C29H27F2NO4Ti and a molecular weight of 539.40 g/mol. Its IUPAC name is difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namedifluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID11261179
Molecular FormulaC29H27F2NO4Ti
Molecular Weight539.40 g/mol
Exact Mass539.14
IUPAC Namedifluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(OC)=C1.F[Ti]F
InChIInChI=1S/C29H27NO4.2FH.Ti/c1-33-25-18-22(27(31)26(19-25)34-2)20-30-28(21-12-6-3-7-13-21)29(32,23-14-8-4-9-15-23)24-16-10-5-11-17-24;;;/h3-20,28,30,32H,1-2H3;2*1H;/q;;;+2/p-2/b22-20-;;;/t28-;;;/m1.../s1
InChIKeyMCGTYAMWMQXTGA-WTACTRKHSA-L
XLogP5.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
CID 10509694
(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium
CID 10530321
(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium
CID 10531016
(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
CID 10531836
bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
CID 10534139
(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
CID 10578730
bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
CID 10653434
(6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
CID 10699633
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15536683

Frequently Asked Questions

What is the IUPAC name of difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one (CID 11261179) is difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one is COC1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(OC)=C1.F[Ti]F.
What is the InChIKey of difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is MCGTYAMWMQXTGA-WTACTRKHSA-L. The full InChI is InChI=1S/C29H27NO4.2FH.Ti/c1-33-25-18-22(27(31)26(19-25)34-2)20-30-28(21-12-6-3-7-13-21)29(32,23-14-8-4-9-15-23)24-16-10-5-11-17-24;;;/h3-20,28,30,32H,1-2H3;2*1H;/q;;;+2/p-2/b22-20-;;;/t28-;;;/m1.../s1.
What are the key properties of difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one?
difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 539.40 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11261179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).