2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate

C40H48N2O2-2 — CID 102034435

About 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate

2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate (PubChem CID 102034435) has the molecular formula C40H48N2O2-2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate
• PubChem CID: 102034435
• Molecular Formula: C40H48N2O2-2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.37
• IUPAC Name: 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate
• SMILES: CC(C)(C)c1cc(/N=C2\C=CC=C\C2=C2\C=CC=C\C2=N/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1
• InChI: InChI=1S/C40H50N2O2/c1-37(2,3)25-21-29(39(7,8)9)35(43)33(23-25)41-31-19-15-13-17-27(31)28-18-14-16-20-32(28)42-34-24-26(38(4,5)6)22-30(36(34)44)40(10,11)12/h13-24,43-44H,1-12H3/p-2/b28-27+,41-31+,42-32+
• InChIKey: FJLFFHPCIYYYHQ-WEQCBIIYSA-L
• XLogP: 9.42
• TPSA: 70.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate?

The IUPAC name of 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate (CID 102034435) is 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate?

The canonical SMILES for 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate is CC(C)(C)c1cc(/N=C2\C=CC=C\C2=C2\C=CC=C\C2=N/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate?

The InChIKey is FJLFFHPCIYYYHQ-WEQCBIIYSA-L. The full InChI is InChI=1S/C40H50N2O2/c1-37(2,3)25-21-29(39(7,8)9)35(43)33(23-25)41-31-19-15-13-17-27(31)28-18-14-16-20-32(28)42-34-24-26(38(4,5)6)22-30(36(34)44)40(10,11)12/h13-24,43-44H,1-12H3/p-2/b28-27+,41-31+,42-32+.

What are the key properties of 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate?

2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate has a molecular weight of 588.84 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(6E)-6-[6-(3,5-ditert-butyl-2-oxidophenyl)iminocyclohexa-2,4-dien-1-ylidene]cyclohexa-2,4-dien-1-ylidene]amino]phenolate is sourced from PubChem (CID 102034435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).