2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

C44H56N2O2 — CID 135440470

IUPAC2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H56N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-28,37-38,47-48H,1-12H3/b45-27+,46-28+/t37-,38-/m1/s1
InChIKeyHCQRRDBXJCKYAN-CHFCQWQISA-N
MW644.94 g/mol
LogP11.31
Rot. Bonds7

About 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 135440470) has the molecular formula C44H56N2O2 and a molecular weight of 644.94 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID135440470
Molecular FormulaC44H56N2O2
Molecular Weight644.94 g/mol
Exact Mass644.43
IUPAC Name2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C44H56N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-28,37-38,47-48H,1-12H3/b45-27+,46-28+/t37-,38-/m1/s1
InChIKeyHCQRRDBXJCKYAN-CHFCQWQISA-N
XLogP11.31
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (CID 135440470) is 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is HCQRRDBXJCKYAN-CHFCQWQISA-N. The full InChI is InChI=1S/C44H56N2O2/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12/h13-28,37-38,47-48H,1-12H3/b45-27+,46-28+/t37-,38-/m1/s1.
What are the key properties of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 644.94 g/mol, XLogP of 11.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 135440470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).