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

C45H26FN7 — CID 137484413

IUPAC3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)cc1
InChIInChI=1S/C45H26FN7/c46-38-17-15-29(16-18-38)43-51-44(34-7-1-5-30(21-34)36-23-32-13-11-27-9-3-19-47-39(27)41(32)49-25-36)53-45(52-43)35-8-2-6-31(22-35)37-24-33-14-12-28-10-4-20-48-40(28)42(33)50-26-37/h1-26H
InChIKeyOLQGIFBOSURGIP-UHFFFAOYSA-N
MW683.75 g/mol
LogP10.54
Rot. Bonds5

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

3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484413) has the molecular formula C45H26FN7 and a molecular weight of 683.75 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484413
Molecular FormulaC45H26FN7
Molecular Weight683.75 g/mol
Exact Mass683.22
IUPAC Name3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)cc1
InChIInChI=1S/C45H26FN7/c46-38-17-15-29(16-18-38)43-51-44(34-7-1-5-30(21-34)36-23-32-13-11-27-9-3-19-47-39(27)41(32)49-25-36)53-45(52-43)35-8-2-6-31(22-35)37-24-33-14-12-28-10-4-20-48-40(28)42(33)50-26-37/h1-26H
InChIKeyOLQGIFBOSURGIP-UHFFFAOYSA-N
XLogP10.54
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 510.54
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 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484413) is 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1ccc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)cc1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is OLQGIFBOSURGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26FN7/c46-38-17-15-29(16-18-38)43-51-44(34-7-1-5-30(21-34)36-23-32-13-11-27-9-3-19-47-39(27)41(32)49-25-36)53-45(52-43)35-8-2-6-31(22-35)37-24-33-14-12-28-10-4-20-48-40(28)42(33)50-26-37/h1-26H.
What are the key properties of 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 683.75 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).