2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C46H30FN7 — CID 155085147

About 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 155085147) has the molecular formula C46H30FN7 and a molecular weight of 699.79 g/mol. Its IUPAC name is 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 155085147
• Molecular Formula: C46H30FN7
• Molecular Weight: 699.79 g/mol
• Exact Mass: 699.25
• IUPAC Name: 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: CC1C=C(F)C=CC1c1nc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)nc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)n1
• InChI: InChI=1S/C46H30FN7/c1-27-26-36(47)20-21-37(27)46-53-44(34-14-6-28(7-15-34)38-22-18-32-12-10-30-4-2-24-48-40(30)42(32)50-38)52-45(54-46)35-16-8-29(9-17-35)39-23-19-33-13-11-31-5-3-25-49-41(31)43(33)51-39/h2-27,37H,1H3
• InChIKey: PPSGXAWIZTTYGQ-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.79
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 155085147) is 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is CC1C=C(F)C=CC1c1nc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)nc(-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)n1.

What is the InChIKey of 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is PPSGXAWIZTTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30FN7/c1-27-26-36(47)20-21-37(27)46-53-44(34-14-6-28(7-15-34)38-22-18-32-12-10-30-4-2-24-48-40(30)42(32)50-38)52-45(54-46)35-16-8-29(9-17-35)39-23-19-33-13-11-31-5-3-25-49-41(31)43(33)51-39/h2-27,37H,1H3.

What are the key properties of 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 699.79 g/mol, XLogP of 10.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).