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

C45H25F2N7 — CID 137484390

IUPAC5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(30-9-1-7-26(19-30)37-23-28-11-3-15-48-39(28)41-35(37)13-5-17-50-41)52-44(54-45)31-10-2-8-27(20-31)38-24-29-12-4-16-49-40(29)42-36(38)14-6-18-51-42/h1-25H
InChIKeyVPNZGZDOCCXMPC-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484390) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484390
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(30-9-1-7-26(19-30)37-23-28-11-3-15-48-39(28)41-35(37)13-5-17-50-41)52-44(54-45)31-10-2-8-27(20-31)38-24-29-12-4-16-49-40(29)42-36(38)14-6-18-51-42/h1-25H
InChIKeyVPNZGZDOCCXMPC-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 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)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 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484390) is 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(F)cc(-c2nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)nc(-c3cccc(-c4cc5cccnc5c5ncccc45)c3)n2)c1.
What is the InChIKey of 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is VPNZGZDOCCXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-33-21-32(22-34(47)25-33)45-53-43(30-9-1-7-26(19-30)37-23-28-11-3-15-48-39(28)41-35(37)13-5-17-50-41)52-44(54-45)31-10-2-8-27(20-31)38-24-29-12-4-16-49-40(29)42-36(38)14-6-18-51-42/h1-25H.
What are the key properties of 5-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
5-[3-[4-(3,5-difluorophenyl)-6-[3-(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-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).