(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium

C37H41NO4Ti — CID 10579575

IUPAC(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.O=C1C=Cc2ccccc2/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C31H25NO2.2C3H8O.Ti/c33-29-21-20-23-12-10-11-19-27(23)28(29)22-32-30(24-13-4-1-5-14-24)31(34,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*1-3(2)4;/h1-22,30,32,34H;2*3-4H,1-2H3;/b28-22-;;;/t30-;;;/m1.../s1
InChIKeyMTOZWEHHBUXDNM-DFSPRGOHSA-N
MW611.61 g/mol
LogP6.66
Rot. Bonds6

About (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium

(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium (PubChem CID 10579575) has the molecular formula C37H41NO4Ti and a molecular weight of 611.61 g/mol. Its IUPAC name is (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium
PubChem CID10579575
Molecular FormulaC37H41NO4Ti
Molecular Weight611.61 g/mol
Exact Mass611.25
IUPAC Name(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.O=C1C=Cc2ccccc2/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C31H25NO2.2C3H8O.Ti/c33-29-21-20-23-12-10-11-19-27(23)28(29)22-32-30(24-13-4-1-5-14-24)31(34,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*1-3(2)4;/h1-22,30,32,34H;2*3-4H,1-2H3;/b28-22-;;;/t30-;;;/m1.../s1
InChIKeyMTOZWEHHBUXDNM-DFSPRGOHSA-N
XLogP6.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione;hydrochloride
CID 117592074
(2Z,4Z)-5-[(4-hydroxy-3,5-diphenylcyclohex-2-en-1-yl)amino]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1,5-diphenylpenta-2,4-dien-1-one
CID 153369970
2-(Methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde
CID 157275125
Me-DL-Tic-Me.Me-DL-Phe-Me.Me-DL-Phe(bS-OH)-Me.Me-Phe(a,b-dehydro)-Me.Me-Phe(a,b-dehydro)-Me
CID 161329334
(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
(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
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 (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium?
The IUPAC name of (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium (CID 10579575) is (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium.
What is the SMILES notation for (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium?
The canonical SMILES for (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.O=C1C=Cc2ccccc2/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium?
The InChIKey is MTOZWEHHBUXDNM-DFSPRGOHSA-N. The full InChI is InChI=1S/C31H25NO2.2C3H8O.Ti/c33-29-21-20-23-12-10-11-19-27(23)28(29)22-32-30(24-13-4-1-5-14-24)31(34,25-15-6-2-7-16-25)26-17-8-3-9-18-26;2*1-3(2)4;/h1-22,30,32,34H;2*3-4H,1-2H3;/b28-22-;;;/t30-;;;/m1.../s1.
What are the key properties of (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium?
(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium has a molecular weight of 611.61 g/mol, XLogP of 6.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).