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

C31H31F2NO2Ti — CID 10530321

IUPAC(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.F[Ti]F
InChIInChI=1S/C31H31NO2.2FH.Ti/c1-30(2,3)27-21-13-16-24(28(27)33)22-32-29(23-14-7-4-8-15-23)31(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;;/h4-22,29,32,34H,1-3H3;2*1H;/q;;;+2/p-2/b24-22-;;;/t29-;;;/m1.../s1
InChIKeyHKPPHOLKGHSHHM-LVVUNVNTSA-L
MW535.46 g/mol
LogP7.09
Rot. Bonds6

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

(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium (PubChem CID 10530321) has the molecular formula C31H31F2NO2Ti and a molecular weight of 535.46 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium.

Molecular Properties

Compound Name(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium
PubChem CID10530321
Molecular FormulaC31H31F2NO2Ti
Molecular Weight535.46 g/mol
Exact Mass535.18
IUPAC Name(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.F[Ti]F
InChIInChI=1S/C31H31NO2.2FH.Ti/c1-30(2,3)27-21-13-16-24(28(27)33)22-32-29(23-14-7-4-8-15-23)31(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;;/h4-22,29,32,34H,1-3H3;2*1H;/q;;;+2/p-2/b24-22-;;;/t29-;;;/m1.../s1
InChIKeyHKPPHOLKGHSHHM-LVVUNVNTSA-L
XLogP7.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]-phenylmethanone
CID 138978544
5-Benzoyl-2-diphenylhydroxymethyl-1,2-dihydropyridine
CID 129790555
(6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
CID 10099733
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;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
(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium
CID 10579575
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
difluorotitanium;(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]-2,4-dimethoxycyclohexa-2,4-dien-1-one
CID 11261179

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium?
The IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium (CID 10530321) is (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium.
What is the SMILES notation for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium?
The canonical SMILES for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium is CC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.F[Ti]F.
What is the InChIKey of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium?
The InChIKey is HKPPHOLKGHSHHM-LVVUNVNTSA-L. The full InChI is InChI=1S/C31H31NO2.2FH.Ti/c1-30(2,3)27-21-13-16-24(28(27)33)22-32-29(23-14-7-4-8-15-23)31(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;;/h4-22,29,32,34H,1-3H3;2*1H;/q;;;+2/p-2/b24-22-;;;/t29-;;;/m1.../s1.
What are the key properties of (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium?
(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium has a molecular weight of 535.46 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;difluorotitanium is sourced from PubChem (CID 10530321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).