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

C49H27F2N7 — CID 137484376

IUPAC4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)cc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1
InChIInChI=1S/C49H27F2N7/c50-37-24-33(39-15-19-54-45-41(39)13-11-29-7-3-17-52-43(29)45)22-35(26-37)48-56-47(32-10-9-28-5-1-2-6-31(28)21-32)57-49(58-48)36-23-34(25-38(51)27-36)40-16-20-55-46-42(40)14-12-30-8-4-18-53-44(30)46/h1-27H
InChIKeyVASXJUWKRPVIEC-UHFFFAOYSA-N
MW751.80 g/mol
LogP11.83
Rot. Bonds5

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

4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484376) has the molecular formula C49H27F2N7 and a molecular weight of 751.80 g/mol. Its IUPAC name is 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484376
Molecular FormulaC49H27F2N7
Molecular Weight751.80 g/mol
Exact Mass751.23
IUPAC Name4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)cc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1
InChIInChI=1S/C49H27F2N7/c50-37-24-33(39-15-19-54-45-41(39)13-11-29-7-3-17-52-43(29)45)22-35(26-37)48-56-47(32-10-9-28-5-1-2-6-31(28)21-32)57-49(58-48)36-23-34(25-38(51)27-36)40-16-20-55-46-42(40)14-12-30-8-4-18-53-44(30)46/h1-27H
InChIKeyVASXJUWKRPVIEC-UHFFFAOYSA-N
XLogP11.83
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

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Related Compounds

CID 51030641
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CID 258692
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CID 155513851
CID 155513851
CID 155528067
CID 155528067
CID 166634531
CID 166634531
CID 134130523
CID 134130523
CID 134155118
CID 134155118
CID 51030640
CID 51030640
CID 155516512
CID 155516512
CID 155533460
CID 155533460
CID 162650720
CID 162650720

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484376) is 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)cc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1.
What is the InChIKey of 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is VASXJUWKRPVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F2N7/c50-37-24-33(39-15-19-54-45-41(39)13-11-29-7-3-17-52-43(29)45)22-35(26-37)48-56-47(32-10-9-28-5-1-2-6-31(28)21-32)57-49(58-48)36-23-34(25-38(51)27-36)40-16-20-55-46-42(40)14-12-30-8-4-18-53-44(30)46/h1-27H.
What are the key properties of 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 751.80 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).