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

C45H23F4N7 — CID 137484425

IUPAC5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4cc5cccnc5c5ncccc45)c(F)c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C45H23F4N7/c46-33-20-27(21-34(47)37(33)31-18-25-10-4-14-50-39(25)41-29(31)12-6-16-52-41)44-54-43(24-8-2-1-3-9-24)55-45(56-44)28-22-35(48)38(36(49)23-28)32-19-26-11-5-15-51-40(26)42-30(32)13-7-17-53-42/h1-23H
InChIKeyCDHMONUDVRMPFL-UHFFFAOYSA-N
MW737.72 g/mol
LogP10.96
Rot. Bonds5

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

5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 137484425) has the molecular formula C45H23F4N7 and a molecular weight of 737.72 g/mol. Its IUPAC name is 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
PubChem CID137484425
Molecular FormulaC45H23F4N7
Molecular Weight737.72 g/mol
Exact Mass737.20
IUPAC Name5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
SMILESFc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4cc5cccnc5c5ncccc45)c(F)c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C45H23F4N7/c46-33-20-27(21-34(47)37(33)31-18-25-10-4-14-50-39(25)41-29(31)12-6-16-52-41)44-54-43(24-8-2-1-3-9-24)55-45(56-44)28-22-35(48)38(36(49)23-28)32-19-26-11-5-15-51-40(26)42-30(32)13-7-17-53-42/h1-23H
InChIKeyCDHMONUDVRMPFL-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 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 137484425) is 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2nc(-c3ccccc3)nc(-c3cc(F)c(-c4cc5cccnc5c5ncccc45)c(F)c3)n2)cc(F)c1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
The InChIKey is CDHMONUDVRMPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23F4N7/c46-33-20-27(21-34(47)37(33)31-18-25-10-4-14-50-39(25)41-29(31)12-6-16-52-41)44-54-43(24-8-2-1-3-9-24)55-45(56-44)28-22-35(48)38(36(49)23-28)32-19-26-11-5-15-51-40(26)42-30(32)13-7-17-53-42/h1-23H.
What are the key properties of 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline?
5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-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 5-[4-[4-[3,5-difluoro-4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).