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

C54H46N2O4Ti — CID 10509694

IUPACbis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESO=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C27H23NO2.Ti/c2*29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h2*1-20,26,28,30H;/b2*22-20-;/t2*26-;/m11./s1
InChIKeySOEMXLJSTHTPOW-GQKZNOQNSA-N
MW834.84 g/mol
LogP9.66
Rot. Bonds12

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

bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (PubChem CID 10509694) has the molecular formula C54H46N2O4Ti and a molecular weight of 834.84 g/mol. Its IUPAC name is bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium.

Molecular Properties

Compound Namebis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
PubChem CID10509694
Molecular FormulaC54H46N2O4Ti
Molecular Weight834.84 g/mol
Exact Mass834.29
IUPAC Namebis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium
SMILESO=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C27H23NO2.Ti/c2*29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h2*1-20,26,28,30H;/b2*22-20-;/t2*26-;/m11./s1
InChIKeySOEMXLJSTHTPOW-GQKZNOQNSA-N
XLogP9.66
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.84
LogP ≤ 59.66
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

(2S)-2-[[3-[[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]amino]methyl]phenyl]methylamino]-4-methyl-1,1-diphenylpentan-1-ol
CID 21633277
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]propanediamide
CID 10865186
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)oxamide
CID 23140890
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)propanediamide
CID 23140899
N,N'-bis(2-hydroxy-1,2,2-triphenylethyl)-2,2-dimethylpropanediamide
CID 23141033
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]-2,2-dimethylpropanediamide
CID 69007583
N,N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]oxamide
CID 69012487
(6Z)-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 10369492
(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

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The IUPAC name of bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium (CID 10509694) is bis((6Z)-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)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The canonical SMILES for bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
The InChIKey is SOEMXLJSTHTPOW-GQKZNOQNSA-N. The full InChI is InChI=1S/2C27H23NO2.Ti/c2*29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h2*1-20,26,28,30H;/b2*22-20-;/t2*26-;/m11./s1.
What are the key properties of bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium?
bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium has a molecular weight of 834.84 g/mol, XLogP of 9.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one);titanium is sourced from PubChem (CID 10509694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).