2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium

C37H64N2O4Ti — CID 6850121

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium
SMILESCCO.CCO.CN(CCNC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Ti]
InChIInChI=1S/C33H52N2O2.2C2H6O.Ti/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-15-35(13)21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12;2*1-2-3;/h16-20,34,37H,14-15,21H2,1-13H3;2*3H,2H2,1H3;
InChIKeyBHMMQKNRUKCOSR-UHFFFAOYSA-N
MW648.80 g/mol
LogP7.41
Rot. Bonds6

About 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium (PubChem CID 6850121) has the molecular formula C37H64N2O4Ti and a molecular weight of 648.80 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium
PubChem CID6850121
Molecular FormulaC37H64N2O4Ti
Molecular Weight648.80 g/mol
Exact Mass648.43
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium
SMILESCCO.CCO.CN(CCNC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Ti]
InChIInChI=1S/C33H52N2O2.2C2H6O.Ti/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-15-35(13)21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12;2*1-2-3;/h16-20,34,37H,14-15,21H2,1-13H3;2*3H,2H2,1H3;
InChIKeyBHMMQKNRUKCOSR-UHFFFAOYSA-N
XLogP7.41
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[[2-[(5-tert-butyl-3-ethyl-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-6-ethylphenol
CID 177492098
CID 172523914
CID 172523914
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide
CID 157309613
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
4-tert-butyl-2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 177498883
2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
CID 137124059
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
CID 139030894
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium (CID 6850121) is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium is CCO.CCO.CN(CCNC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[Ti].
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium?
The InChIKey is BHMMQKNRUKCOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O2.2C2H6O.Ti/c1-30(2,3)24-16-22(28(36)26(18-24)32(7,8)9)20-34-14-15-35(13)21-23-17-25(31(4,5)6)19-27(29(23)37)33(10,11)12;2*1-2-3;/h16-20,34,37H,14-15,21H2,1-13H3;2*3H,2H2,1H3;.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium?
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium has a molecular weight of 648.80 g/mol, XLogP of 7.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium is sourced from PubChem (CID 6850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).