4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate

C40H29N2O6- — CID 155649008

About 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate

4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate (PubChem CID 155649008) has the molecular formula C40H29N2O6- and a molecular weight of 633.68 g/mol. Its IUPAC name is 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
• PubChem CID: 155649008
• Molecular Formula: C40H29N2O6-
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.20
• IUPAC Name: 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
• SMILES: O=C1C(=C2C(O)=CC(N(c3ccccc3)c3ccccc3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccccc2)c2ccccc2)cc1O
• InChI: InChI=1S/C40H30N2O6/c43-31-21-29(41(25-13-5-1-6-14-25)26-15-7-2-8-16-26)22-32(44)35(31)37-39(47)38(40(37)48)36-33(45)23-30(24-34(36)46)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24,29,43-47H/p-1/b37-35-
• InChIKey: IUDJCLHZZFWFJB-OVJIMOTJSA-M
• XLogP: 7.62
• TPSA: 127.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate (CID 155649008) is 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate is O=C1C(=C2C(O)=CC(N(c3ccccc3)c3ccccc3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccccc2)c2ccccc2)cc1O.

What is the InChIKey of 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The InChIKey is IUDJCLHZZFWFJB-OVJIMOTJSA-M. The full InChI is InChI=1S/C40H30N2O6/c43-31-21-29(41(25-13-5-1-6-14-25)26-15-7-2-8-16-26)22-32(44)35(31)37-39(47)38(40(37)48)36-33(45)23-30(24-34(36)46)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24,29,43-47H/p-1/b37-35-.

What are the key properties of 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 633.68 g/mol, XLogP of 7.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dihydroxy-4-(N-phenylanilino)cyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 155649008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).