4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline

C54H41F2N5 — CID 137484447

About 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline

4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline (PubChem CID 137484447) has the molecular formula C54H41F2N5 and a molecular weight of 797.95 g/mol. Its IUPAC name is 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline
• PubChem CID: 137484447
• Molecular Formula: C54H41F2N5
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.33
• IUPAC Name: 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline
• SMILES: C=C/C=C(/c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4ccnc5c4C=CC4=CC=CN(C)C45)cc3F)n2)c(F)c1)c1cc/c(=C/C=C\C)c(=C)c1C
• InChI: InChI=1S/C54H41F2N5/c1-6-8-13-35-19-23-42(34(4)33(35)3)43(12-7-2)39-21-25-46(48(55)31-39)53-58-52(41-18-17-36-14-9-10-15-38(36)30-41)59-54(60-53)47-26-22-40(32-49(47)56)44-27-28-57-50-45(44)24-20-37-16-11-29-61(5)51(37)50/h6-32,51H,2-3H2,1,4-5H3/b8-6-,35-13-,43-12-
• InChIKey: QQFKYIQYNNJRTA-UPJZDYBLSA-N
• XLogP: 11.51
• TPSA: 54.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline?

The IUPAC name of 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline (CID 137484447) is 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline.

What is the SMILES notation for 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline?

The canonical SMILES for 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline is C=C/C=C(/c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4ccnc5c4C=CC4=CC=CN(C)C45)cc3F)n2)c(F)c1)c1cc/c(=C/C=C\C)c(=C)c1C.

What is the InChIKey of 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline?

The InChIKey is QQFKYIQYNNJRTA-UPJZDYBLSA-N. The full InChI is InChI=1S/C54H41F2N5/c1-6-8-13-35-19-23-42(34(4)33(35)3)43(12-7-2)39-21-25-46(48(55)31-39)53-58-52(41-18-17-36-14-9-10-15-38(36)30-41)59-54(60-53)47-26-22-40(32-49(47)56)44-27-28-57-50-45(44)24-20-37-16-11-29-61(5)51(37)50/h6-32,51H,2-3H2,1,4-5H3/b8-6-,35-13-,43-12-.

What are the key properties of 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline?

4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline has a molecular weight of 797.95 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[(1Z)-1-[(4Z)-4-[(Z)-but-2-enylidene]-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]-2-fluorophenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-3-fluorophenyl]-10-methyl-10aH-1,10-phenanthroline is sourced from PubChem (CID 137484447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).