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

C45H25F2N7 — CID 137484389

IUPAC5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(28-13-9-26(10-14-28)37-23-30-5-1-17-48-39(30)41-35(37)7-3-19-50-41)52-44(54-45)29-15-11-27(12-16-29)38-24-31-6-2-18-49-40(31)42-36(38)8-4-20-51-42/h1-25H
InChIKeyHQNIHOJVAAUFRE-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484389) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484389
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(28-13-9-26(10-14-28)37-23-30-5-1-17-48-39(30)41-35(37)7-3-19-50-41)52-44(54-45)29-15-11-27(12-16-29)38-24-31-6-2-18-49-40(31)42-36(38)8-4-20-51-42/h1-25H
InChIKeyHQNIHOJVAAUFRE-UHFFFAOYSA-N
XLogP10.68
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 510.68
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 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484389) is 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(F)cc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)c1.
What is the InChIKey of 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is HQNIHOJVAAUFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(28-13-9-26(10-14-28)37-23-30-5-1-17-48-39(30)41-35(37)7-3-19-50-41)52-44(54-45)29-15-11-27(12-16-29)38-24-31-6-2-18-49-40(31)42-36(38)8-4-20-51-42/h1-25H.
What are the key properties of 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 701.74 g/mol, XLogP of 10.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).