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

C70H78N2O4Ti — CID 10534139

IUPACbis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESCC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Ti]
InChIInChI=1S/2C35H39NO2.Ti/c2*1-33(2,3)29-22-26(31(37)30(23-29)34(4,5)6)24-36-32(25-16-10-7-11-17-25)35(38,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h2*7-24,32,36,38H,1-6H3;/b2*26-24-;/t2*32-;/m11./s1
InChIKeySXSSUIPQNJRDKF-OOQBMLGPSA-N
MW1059.27 g/mol
LogP15.33
Rot. Bonds12

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

bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (PubChem CID 10534139) has the molecular formula C70H78N2O4Ti and a molecular weight of 1059.27 g/mol. Its IUPAC name is bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium.

Molecular Properties

Compound Namebis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
PubChem CID10534139
Molecular FormulaC70H78N2O4Ti
Molecular Weight1059.27 g/mol
Exact Mass1058.54
IUPAC Namebis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESCC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Ti]
InChIInChI=1S/2C35H39NO2.Ti/c2*1-33(2,3)29-22-26(31(37)30(23-29)34(4,5)6)24-36-32(25-16-10-7-11-17-25)35(38,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h2*7-24,32,36,38H,1-6H3;/b2*26-24-;/t2*32-;/m11./s1
InChIKeySXSSUIPQNJRDKF-OOQBMLGPSA-N
XLogP15.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.27
LogP ≤ 515.33
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
(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

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The IUPAC name of bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (CID 10534139) is bis((6Z)-2,4-ditert-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)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The canonical SMILES for bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Ti].
What is the InChIKey of bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The InChIKey is SXSSUIPQNJRDKF-OOQBMLGPSA-N. The full InChI is InChI=1S/2C35H39NO2.Ti/c2*1-33(2,3)29-22-26(31(37)30(23-29)34(4,5)6)24-36-32(25-16-10-7-11-17-25)35(38,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h2*7-24,32,36,38H,1-6H3;/b2*26-24-;/t2*32-;/m11./s1.
What are the key properties of bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium has a molecular weight of 1059.27 g/mol, XLogP of 15.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is sourced from PubChem (CID 10534139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).