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

C45H25F2N7 — CID 137484579

IUPAC3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-37-21-34(22-38(47)23-37)45-53-43(32-7-1-5-28(17-32)35-19-30-13-11-26-9-3-15-48-39(26)41(30)50-24-35)52-44(54-45)33-8-2-6-29(18-33)36-20-31-14-12-27-10-4-16-49-40(27)42(31)51-25-36/h1-25H
InChIKeyYSUSOBDQCSKOPJ-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484579) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484579
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-37-21-34(22-38(47)23-37)45-53-43(32-7-1-5-28(17-32)35-19-30-13-11-26-9-3-15-48-39(26)41(30)50-24-35)52-44(54-45)33-8-2-6-29(18-33)36-20-31-14-12-27-10-4-16-49-40(27)42(31)51-25-36/h1-25H
InChIKeyYSUSOBDQCSKOPJ-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-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484579) is 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(F)cc(-c2nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)nc(-c3cccc(-c4cnc5c(ccc6cccnc65)c4)c3)n2)c1.
What is the InChIKey of 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is YSUSOBDQCSKOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-37-21-34(22-38(47)23-37)45-53-43(32-7-1-5-28(17-32)35-19-30-13-11-26-9-3-15-48-39(26)41(30)50-24-35)52-44(54-45)33-8-2-6-29(18-33)36-20-31-14-12-27-10-4-16-49-40(27)42(31)51-25-36/h1-25H.
What are the key properties of 3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
3-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)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-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).