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

C45H25F2N7 — CID 137484552

IUPAC4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2ccnc3c2ccc2cccnc23)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3ccnc4c3ccc3cccnc34)ccc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-16-12-29(31-18-22-50-41-33(31)14-10-26-8-4-20-48-39(26)41)24-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-25-30(13-17-38(36)47)32-19-23-51-42-34(32)15-11-27-9-5-21-49-40(27)42/h1-25H
InChIKeyFIOYRDHONUFMSB-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484552) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484552
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2ccnc3c2ccc2cccnc23)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3ccnc4c3ccc3cccnc34)ccc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-16-12-29(31-18-22-50-41-33(31)14-10-26-8-4-20-48-39(26)41)24-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-25-30(13-17-38(36)47)32-19-23-51-42-34(32)15-11-27-9-5-21-49-40(27)42/h1-25H
InChIKeyFIOYRDHONUFMSB-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484552) is 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1ccc(-c2ccnc3c2ccc2cccnc23)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3ccnc4c3ccc3cccnc34)ccc2F)n1.
What is the InChIKey of 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is FIOYRDHONUFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-37-16-12-29(31-18-22-50-41-33(31)14-10-26-8-4-20-48-39(26)41)24-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-25-30(13-17-38(36)47)32-19-23-51-42-34(32)15-11-27-9-5-21-49-40(27)42/h1-25H.
What are the key properties of 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-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 4-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).