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

C49H27F2N7 — CID 137484350

IUPAC2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3cc(F)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C49H27F2N7/c50-39-24-35(41-17-15-31-12-10-29-7-3-19-52-43(29)45(31)54-41)22-37(26-39)48-56-47(34-14-9-28-5-1-2-6-33(28)21-34)57-49(58-48)38-23-36(25-40(51)27-38)42-18-16-32-13-11-30-8-4-20-53-44(30)46(32)55-42/h1-27H
InChIKeyCKQSWXJIASHRAJ-UHFFFAOYSA-N
MW751.80 g/mol
LogP11.83
Rot. Bonds5

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

2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484350) has the molecular formula C49H27F2N7 and a molecular weight of 751.80 g/mol. Its IUPAC name is 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484350
Molecular FormulaC49H27F2N7
Molecular Weight751.80 g/mol
Exact Mass751.23
IUPAC Name2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3cc(F)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C49H27F2N7/c50-39-24-35(41-17-15-31-12-10-29-7-3-19-52-43(29)45(31)54-41)22-37(26-39)48-56-47(34-14-9-28-5-1-2-6-33(28)21-34)57-49(58-48)38-23-36(25-40(51)27-38)42-18-16-32-13-11-30-8-4-20-53-44(30)46(32)55-42/h1-27H
InChIKeyCKQSWXJIASHRAJ-UHFFFAOYSA-N
XLogP11.83
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484350) is 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3cc(F)cc(-c4ccc5ccc6cccnc6c5n4)c3)nc(-c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is CKQSWXJIASHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F2N7/c50-39-24-35(41-17-15-31-12-10-29-7-3-19-52-43(29)45(31)54-41)22-37(26-39)48-56-47(34-14-9-28-5-1-2-6-33(28)21-34)57-49(58-48)38-23-36(25-40(51)27-38)42-18-16-32-13-11-30-8-4-20-53-44(30)46(32)55-42/h1-27H.
What are the key properties of 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 751.80 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).