CID 173199978

C34H51AlN2O2 — CID 173199978

IUPAC—
SMILESCC(C)(C)c1cc(/C=N/C=C/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC[Al]
InChIInChI=1S/C32H46N2O2.C2H5.Al/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;1-2;/h13-20,35-36H,1-12H3;1H2,2H3;/b14-13?,33-19+,34-20+;;
InChIKeyPCOAYTGCMWSLMH-POTRHPTHSA-N
MW546.78 g/mol
LogP8.89
Rot. Bonds4

About CID 173199978

CID 173199978 (PubChem CID 173199978) has the molecular formula C34H51AlN2O2 and a molecular weight of 546.78 g/mol.

Molecular Properties

Compound NameCID 173199978
PubChem CID173199978
Molecular FormulaC34H51AlN2O2
Molecular Weight546.78 g/mol
Exact Mass546.38
IUPAC Name—
SMILESCC(C)(C)c1cc(/C=N/C=C/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC[Al]
InChIInChI=1S/C32H46N2O2.C2H5.Al/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;1-2;/h13-20,35-36H,1-12H3;1H2,2H3;/b14-13?,33-19+,34-20+;;
InChIKeyPCOAYTGCMWSLMH-POTRHPTHSA-N
XLogP8.89
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 173215314
CID 173215314
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propylamino]propyliminomethyl]phenol
CID 136835563
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440

Frequently Asked Questions

What is the IUPAC name of CID 173199978?
The IUPAC name of CID 173199978 (CID 173199978) is not available.
What is the SMILES notation for CID 173199978?
The canonical SMILES for CID 173199978 is CC(C)(C)c1cc(/C=N/C=C/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC[Al].
What is the InChIKey of CID 173199978?
The InChIKey is PCOAYTGCMWSLMH-POTRHPTHSA-N. The full InChI is InChI=1S/C32H46N2O2.C2H5.Al/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;1-2;/h13-20,35-36H,1-12H3;1H2,2H3;/b14-13?,33-19+,34-20+;;.
What are the key properties of CID 173199978?
CID 173199978 has a molecular weight of 546.78 g/mol, XLogP of 8.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173199978 is sourced from PubChem (CID 173199978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).