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

C45H25F2N7 — CID 137484507

IUPAC3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-16-14-29(33-20-31-12-10-26-8-4-18-48-39(26)41(31)50-24-33)22-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-23-30(15-17-38(36)47)34-21-32-13-11-27-9-5-19-49-40(27)42(32)51-25-34/h1-25H
InChIKeyPRWVSBAWSXQFBQ-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484507) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484507
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1
InChIInChI=1S/C45H25F2N7/c46-37-16-14-29(33-20-31-12-10-26-8-4-18-48-39(26)41(31)50-24-33)22-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-23-30(15-17-38(36)47)34-21-32-13-11-27-9-5-19-49-40(27)42(32)51-25-34/h1-25H
InChIKeyPRWVSBAWSXQFBQ-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 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484507) is 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1-c1nc(-c2ccccc2)nc(-c2cc(-c3cnc4c(ccc5cccnc54)c3)ccc2F)n1.
What is the InChIKey of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is PRWVSBAWSXQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-37-16-14-29(33-20-31-12-10-26-8-4-18-48-39(26)41(31)50-24-33)22-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-23-30(15-17-38(36)47)34-21-32-13-11-27-9-5-19-49-40(27)42(32)51-25-34/h1-25H.
What are the key properties of 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-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 3-[4-fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).