5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol

C71H80N4O2 — CID 146268051

About 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol

5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol (PubChem CID 146268051) has the molecular formula C71H80N4O2 and a molecular weight of 1021.45 g/mol. Its IUPAC name is 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
• PubChem CID: 146268051
• Molecular Formula: C71H80N4O2
• Molecular Weight: 1021.45 g/mol
• Exact Mass: 1020.63
• IUPAC Name: 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
• SMILES: CC(C)(C/N=C/c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccccc3)cc2C(C)(C)C)cc1O)C/N=C/c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccccc3)cc2C(C)(C)C)cc1O
• InChI: InChI=1S/C71H80N4O2/c1-67(2,3)59-41-57(74(53-27-19-15-20-28-53)54-29-21-16-22-30-54)42-60(68(4,5)6)65(59)49-35-37-51(63(76)39-49)45-72-47-71(13,14)48-73-46-52-38-36-50(40-64(52)77)66-61(69(7,8)9)43-58(44-62(66)70(10,11)12)75(55-31-23-17-24-32-55)56-33-25-18-26-34-56/h15-46,76-77H,47-48H2,1-14H3/b72-45+,73-46+
• InChIKey: PSIVLJHXWLKQPS-LHLCHWSSSA-N
• XLogP: 19.13
• TPSA: 71.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.45
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol?

The IUPAC name of 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol (CID 146268051) is 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol.

What is the SMILES notation for 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol?

The canonical SMILES for 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol is CC(C)(C/N=C/c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccccc3)cc2C(C)(C)C)cc1O)C/N=C/c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccccc3)cc2C(C)(C)C)cc1O.

What is the InChIKey of 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol?

The InChIKey is PSIVLJHXWLKQPS-LHLCHWSSSA-N. The full InChI is InChI=1S/C71H80N4O2/c1-67(2,3)59-41-57(74(53-27-19-15-20-28-53)54-29-21-16-22-30-54)42-60(68(4,5)6)65(59)49-35-37-51(63(76)39-49)45-72-47-71(13,14)48-73-46-52-38-36-50(40-64(52)77)66-61(69(7,8)9)43-58(44-62(66)70(10,11)12)75(55-31-23-17-24-32-55)56-33-25-18-26-34-56/h15-46,76-77H,47-48H2,1-14H3/b72-45+,73-46+.

What are the key properties of 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol?

5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol has a molecular weight of 1021.45 g/mol, XLogP of 19.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-[[3-[[4-[2,6-ditert-butyl-4-(N-phenylanilino)phenyl]-2-hydroxyphenyl]methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol is sourced from PubChem (CID 146268051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).