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

C45H25F2N7 — CID 137484426

IUPAC5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2cc3cccnc3c3ncccc23)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-24-27(35-22-29-10-4-18-48-39(29)41-31(35)12-6-20-50-41)14-16-33(37)44-52-43(26-8-2-1-3-9-26)53-45(54-44)34-17-15-28(25-38(34)47)36-23-30-11-5-19-49-40(30)42-32(36)13-7-21-51-42/h1-25H
InChIKeyMWDXWOLJYVCMGU-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484426) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484426
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2cc3cccnc3c3ncccc23)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-24-27(35-22-29-10-4-18-48-39(29)41-31(35)12-6-20-50-41)14-16-33(37)44-52-43(26-8-2-1-3-9-26)53-45(54-44)34-17-15-28(25-38(34)47)36-23-30-11-5-19-49-40(30)42-32(36)13-7-21-51-42/h1-25H
InChIKeyMWDXWOLJYVCMGU-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-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484426) is 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2cc3cccnc3c3ncccc23)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2F)n1.
What is the InChIKey of 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is MWDXWOLJYVCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-37-24-27(35-22-29-10-4-18-48-39(29)41-31(35)12-6-20-50-41)14-16-33(37)44-52-43(26-8-2-1-3-9-26)53-45(54-44)34-17-15-28(25-38(34)47)36-23-30-11-5-19-49-40(30)42-32(36)13-7-21-51-42/h1-25H.
What are the key properties of 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-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 5-[3-fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).