2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)

C56H69N4O4Y — CID 139099018

IUPAC2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)
SMILESC1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/c2cccc3ccc([C@@H]([N-]c4cccc5cccnc45)c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])nc23)c([O-])c(C(C)(C)C)c1.[Y+3]
InChIInChI=1S/C48H55N4O2.2C4H8O.Y/c1-45(2,3)32-24-31(43(53)35(26-32)47(7,8)9)28-50-37-19-13-17-30-21-22-39(51-41(30)37)42(52-38-20-14-16-29-18-15-23-49-40(29)38)34-25-33(46(4,5)6)27-36(44(34)54)48(10,11)12;2*1-2-4-5-3-1;/h13-28,42,54H,1-12H3,(H,50,53);2*1-4H2;/q-1;;;+3/p-2/t42-;;;/m0.../s1
InChIKeyMGGDYOSHDVZSDG-SYXKSSFBSA-L
MW951.10 g/mol
LogP13.26
Rot. Bonds6

About 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)

2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) (PubChem CID 139099018) has the molecular formula C56H69N4O4Y and a molecular weight of 951.10 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)
PubChem CID139099018
Molecular FormulaC56H69N4O4Y
Molecular Weight951.10 g/mol
Exact Mass950.44
IUPAC Name2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)
SMILESC1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/c2cccc3ccc([C@@H]([N-]c4cccc5cccnc45)c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])nc23)c([O-])c(C(C)(C)C)c1.[Y+3]
InChIInChI=1S/C48H55N4O2.2C4H8O.Y/c1-45(2,3)32-24-31(43(53)35(26-32)47(7,8)9)28-50-37-19-13-17-30-21-22-39(51-41(30)37)42(52-38-20-14-16-29-18-15-23-49-40(29)38)34-25-33(46(4,5)6)27-36(44(34)54)48(10,11)12;2*1-2-4-5-3-1;/h13-28,42,54H,1-12H3,(H,50,53);2*1-4H2;/q-1;;;+3/p-2/t42-;;;/m0.../s1
InChIKeyMGGDYOSHDVZSDG-SYXKSSFBSA-L
XLogP13.26
TPSA116.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.10
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) (CID 139099018) is 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+).
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) is C1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/c2cccc3ccc([C@@H]([N-]c4cccc5cccnc45)c4cc(C(C)(C)C)cc(C(C)(C)C)c4[O-])nc23)c([O-])c(C(C)(C)C)c1.[Y+3].
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)?
The InChIKey is MGGDYOSHDVZSDG-SYXKSSFBSA-L. The full InChI is InChI=1S/C48H55N4O2.2C4H8O.Y/c1-45(2,3)32-24-31(43(53)35(26-32)47(7,8)9)28-50-37-19-13-17-30-21-22-39(51-41(30)37)42(52-38-20-14-16-29-18-15-23-49-40(29)38)34-25-33(46(4,5)6)27-36(44(34)54)48(10,11)12;2*1-2-4-5-3-1;/h13-28,42,54H,1-12H3,(H,50,53);2*1-4H2;/q-1;;;+3/p-2/t42-;;;/m0.../s1.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+)?
2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) has a molecular weight of 951.10 g/mol, XLogP of 13.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-[(S)-(3,5-ditert-butyl-2-oxidophenyl)-quinolin-8-ylazanidylmethyl]quinolin-8-yl]iminomethyl]phenolate;oxolane;yttrium(3+) is sourced from PubChem (CID 139099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).