2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide

C72H98BN2O6Sc — CID 139151248

IUPAC2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Sc+3].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H48N2O2.C24H20B.4C4H8O.Sc/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-2-4-5-3-1;/h15-20,35-36H,13-14H2,1-12H3;1-20H;4*1-4H2;/q;-1;;;;;+3/p-2/b33-19+,34-20+;;;;;;
InChIKeyYZTHMXFOJLXAMO-JRWVYUQZSA-L
MW1143.35 g/mol
LogP12.81
Rot. Bonds9

About 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide

2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide (PubChem CID 139151248) has the molecular formula C72H98BN2O6Sc and a molecular weight of 1143.35 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide
PubChem CID139151248
Molecular FormulaC72H98BN2O6Sc
Molecular Weight1143.35 g/mol
Exact Mass1142.71
IUPAC Name2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Sc+3].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H48N2O2.C24H20B.4C4H8O.Sc/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-2-4-5-3-1;/h15-20,35-36H,13-14H2,1-12H3;1-20H;4*1-4H2;/q;-1;;;;;+3/p-2/b33-19+,34-20+;;;;;;
InChIKeyYZTHMXFOJLXAMO-JRWVYUQZSA-L
XLogP12.81
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.35
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide?
The IUPAC name of 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide (CID 139151248) is 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Sc+3].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide?
The InChIKey is YZTHMXFOJLXAMO-JRWVYUQZSA-L. The full InChI is InChI=1S/C32H48N2O2.C24H20B.4C4H8O.Sc/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-2-4-5-3-1;/h15-20,35-36H,13-14H2,1-12H3;1-20H;4*1-4H2;/q;-1;;;;;+3/p-2/b33-19+,34-20+;;;;;;.
What are the key properties of 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide?
2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide has a molecular weight of 1143.35 g/mol, XLogP of 12.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;oxolane;scandium(3+);tetraphenylboranuide is sourced from PubChem (CID 139151248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).