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

C45H25F2N7 — CID 137489974

IUPAC4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-23-32(24-34(47)25-33)45-53-43(30-7-1-5-28(21-30)35-15-19-50-41-37(35)13-11-26-9-3-17-48-39(26)41)52-44(54-45)31-8-2-6-29(22-31)36-16-20-51-42-38(36)14-12-27-10-4-18-49-40(27)42/h1-25H
InChIKeySNUTZXREFUXCEQ-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.68
Rot. Bonds5

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

4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137489974) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137489974
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESFc1cc(F)cc(-c2nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)n2)c1
InChIInChI=1S/C45H25F2N7/c46-33-23-32(24-34(47)25-33)45-53-43(30-7-1-5-28(21-30)35-15-19-50-41-37(35)13-11-26-9-3-17-48-39(26)41)52-44(54-45)31-8-2-6-29(22-31)36-16-20-51-42-38(36)14-12-27-10-4-18-49-40(27)42/h1-25H
InChIKeySNUTZXREFUXCEQ-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'}

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

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Related Compounds

Tris(1,10-phenanthroline)iron(2+)
CID 84602
N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
CID 46186002
N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 51030643
Dibenzo(f,h)pyrido(2,3-b)quinoxaline
CID 258692
N-(3-fluorophenyl)-1,10-phenanthrolin-2-amine
CID 132850508
7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 154731005
7-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155513033
7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155514296
7-(2-piperazin-1-ylpyrimidin-5-yl)-N-pyrazin-2-ylquinolin-4-amine
CID 155527094
8-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155528067
N-(4-fluorophenyl)-1,10-phenanthrolin-2-amine
CID 166632899
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
CID 46182814

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137489974) is 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is Fc1cc(F)cc(-c2nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)n2)c1.
What is the InChIKey of 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is SNUTZXREFUXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-33-23-32(24-34(47)25-33)45-53-43(30-7-1-5-28(21-30)35-15-19-50-41-37(35)13-11-26-9-3-17-48-39(26)41)52-44(54-45)31-8-2-6-29(22-31)36-16-20-51-42-38(36)14-12-27-10-4-18-49-40(27)42/h1-25H.
What are the key properties of 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-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 4-[3-[4-(3,5-difluorophenyl)-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137489974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).