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

C45H23F4N7 — CID 137484395

IUPAC2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4ccc5ccc6cccnc6c5n4)c(F)c3)n2)cc(F)c1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C45H23F4N7/c46-31-20-29(21-32(47)37(31)35-16-14-26-12-10-24-8-4-18-50-39(24)41(26)52-35)44-54-43(28-6-2-1-3-7-28)55-45(56-44)30-22-33(48)38(34(49)23-30)36-17-15-27-13-11-25-9-5-19-51-40(25)42(27)53-36/h1-23H
InChIKeyROIXAYFLIYDGOB-UHFFFAOYSA-N
MW737.72 g/mol
LogP10.96
Rot. Bonds5

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

2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 137484395) has the molecular formula C45H23F4N7 and a molecular weight of 737.72 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
PubChem CID137484395
Molecular FormulaC45H23F4N7
Molecular Weight737.72 g/mol
Exact Mass737.20
IUPAC Name2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4ccc5ccc6cccnc6c5n4)c(F)c3)n2)cc(F)c1-c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C45H23F4N7/c46-31-20-29(21-32(47)37(31)35-16-14-26-12-10-24-8-4-18-50-39(24)41(26)52-35)44-54-43(28-6-2-1-3-7-28)55-45(56-44)30-22-33(48)38(34(49)23-30)36-17-15-27-13-11-25-9-5-19-51-40(25)42(27)53-36/h1-23H
InChIKeyROIXAYFLIYDGOB-UHFFFAOYSA-N
XLogP10.96
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 510.96
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 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 137484395) is 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4ccc5ccc6cccnc6c5n4)c(F)c3)n2)cc(F)c1-c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The InChIKey is ROIXAYFLIYDGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23F4N7/c46-31-20-29(21-32(47)37(31)35-16-14-26-12-10-24-8-4-18-50-39(24)41(26)52-35)44-54-43(28-6-2-1-3-7-28)55-45(56-44)30-22-33(48)38(34(49)23-30)36-17-15-27-13-11-25-9-5-19-51-40(25)42(27)53-36/h1-23H.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline has a molecular weight of 737.72 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).