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

C62H62N2O4Ti — CID 10653434

IUPACbis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.CC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.[Ti]
InChIInChI=1S/2C31H31NO2.Ti/c2*1-30(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;/h2*4-22,29,32,34H,1-3H3;/b2*24-22-;/t2*29-;/m11./s1
InChIKeyJZOHBKLSZFRMTQ-IDTXKQQKSA-N
MW947.06 g/mol
LogP12.49
Rot. Bonds12

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

bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (PubChem CID 10653434) has the molecular formula C62H62N2O4Ti and a molecular weight of 947.06 g/mol. Its IUPAC name is bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium.

Molecular Properties

Compound Namebis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
PubChem CID10653434
Molecular FormulaC62H62N2O4Ti
Molecular Weight947.06 g/mol
Exact Mass946.42
IUPAC Namebis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESCC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.CC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.[Ti]
InChIInChI=1S/2C31H31NO2.Ti/c2*1-30(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;/h2*4-22,29,32,34H,1-3H3;/b2*24-22-;/t2*29-;/m11./s1
InChIKeyJZOHBKLSZFRMTQ-IDTXKQQKSA-N
XLogP12.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.06
LogP ≤ 512.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
CID 23141033
1-N,1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclohexane-1,1-dicarboxamide
CID 66923414
1-N,1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclopropane-1,1-dicarboxamide
CID 66923622
1-N,1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclobutane-1,1-dicarboxamide
CID 66924040
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]-2,2-dimethylpropanediamide
CID 69007583
(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;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

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The IUPAC name of bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (CID 10653434) is bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium.
What is the SMILES notation for bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The canonical SMILES for bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is CC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.CC(C)(C)C1=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.[Ti].
What is the InChIKey of bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The InChIKey is JZOHBKLSZFRMTQ-IDTXKQQKSA-N. The full InChI is InChI=1S/2C31H31NO2.Ti/c2*1-30(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;/h2*4-22,29,32,34H,1-3H3;/b2*24-22-;/t2*29-;/m11./s1.
What are the key properties of bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium has a molecular weight of 947.06 g/mol, XLogP of 12.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is sourced from PubChem (CID 10653434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).