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

C49H25F4N7 — CID 137484387

IUPAC3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C49H25F4N7/c50-37-20-33(21-38(51)41(37)35-18-30-12-10-27-7-3-15-54-43(27)45(30)56-24-35)48-58-47(32-14-9-26-5-1-2-6-29(26)17-32)59-49(60-48)34-22-39(52)42(40(53)23-34)36-19-31-13-11-28-8-4-16-55-44(28)46(31)57-25-36/h1-25H
InChIKeyJXRBVJBPHAIGFS-UHFFFAOYSA-N
MW787.78 g/mol
LogP12.11
Rot. Bonds5

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

3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 137484387) has the molecular formula C49H25F4N7 and a molecular weight of 787.78 g/mol. Its IUPAC name is 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
PubChem CID137484387
Molecular FormulaC49H25F4N7
Molecular Weight787.78 g/mol
Exact Mass787.21
IUPAC Name3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C49H25F4N7/c50-37-20-33(21-38(51)41(37)35-18-30-12-10-27-7-3-15-54-43(27)45(30)56-24-35)48-58-47(32-14-9-26-5-1-2-6-29(26)17-32)59-49(60-48)34-22-39(52)42(40(53)23-34)36-19-31-13-11-28-8-4-16-55-44(28)46(31)57-25-36/h1-25H
InChIKeyJXRBVJBPHAIGFS-UHFFFAOYSA-N
XLogP12.11
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.78
LogP ≤ 512.11
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-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 137484387) is 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The InChIKey is JXRBVJBPHAIGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F4N7/c50-37-20-33(21-38(51)41(37)35-18-30-12-10-27-7-3-15-54-43(27)45(30)56-24-35)48-58-47(32-14-9-26-5-1-2-6-29(26)17-32)59-49(60-48)34-22-39(52)42(40(53)23-34)36-19-31-13-11-28-8-4-16-55-44(28)46(31)57-25-36/h1-25H.
What are the key properties of 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline has a molecular weight of 787.78 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).