1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine

C25H20N4 — CID 20673086

About 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine

1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine (PubChem CID 20673086) has the molecular formula C25H20N4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

• Compound Name: 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
• PubChem CID: 20673086
• Molecular Formula: C25H20N4
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.17
• IUPAC Name: 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
• SMILES: CN=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccccc4)C=C3)cc2)C=C1
• InChI: InChI=1S/C25H20N4/c1-26-19-7-9-21(10-8-19)28-23-15-17-25(18-16-23)29-24-13-11-22(12-14-24)27-20-5-3-2-4-6-20/h2-18H,1H3/b26-19-,27-22-,28-21+,29-24+
• InChIKey: PLRUSPAUGVYVIF-WJENHCHASA-N
• XLogP: 5.93
• TPSA: 49.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?

The IUPAC name of 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine (CID 20673086) is 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine.

What is the SMILES notation for 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?

The canonical SMILES for 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine is CN=C1C=CC(=Nc2ccc(N=C3C=CC(=Nc4ccccc4)C=C3)cc2)C=C1.

What is the InChIKey of 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?

The InChIKey is PLRUSPAUGVYVIF-WJENHCHASA-N. The full InChI is InChI=1S/C25H20N4/c1-26-19-7-9-21(10-8-19)28-23-15-17-25(18-16-23)29-24-13-11-22(12-14-24)27-20-5-3-2-4-6-20/h2-18H,1H3/b26-19-,27-22-,28-21+,29-24+.

What are the key properties of 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine?

1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 376.46 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 20673086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).