N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline

C49H29F3N4 — CID 90224319

IUPACN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline
SMILESFc1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)c(F)c1F
InChIInChI=1S/C49H29F3N4/c50-41-28-29-42(46(52)45(41)51)56(35-14-8-3-9-15-35)36-22-16-30(17-23-36)37-24-18-31-20-26-39-40(27-21-32-19-25-38(37)43(31)44(32)39)49-54-47(33-10-4-1-5-11-33)53-48(55-49)34-12-6-2-7-13-34/h1-29H
InChIKeyGLXVGLBMGKMNPC-UHFFFAOYSA-N
MW730.79 g/mol
LogP13.32
Rot. Bonds7

About N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline

N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline (PubChem CID 90224319) has the molecular formula C49H29F3N4 and a molecular weight of 730.79 g/mol. Its IUPAC name is N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline
PubChem CID90224319
Molecular FormulaC49H29F3N4
Molecular Weight730.79 g/mol
Exact Mass730.23
IUPAC NameN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline
SMILESFc1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)c(F)c1F
InChIInChI=1S/C49H29F3N4/c50-41-28-29-42(46(52)45(41)51)56(35-14-8-3-9-15-35)36-22-16-30(17-23-36)37-24-18-31-20-26-39-40(27-21-32-19-25-38(37)43(31)44(32)39)49-54-47(33-10-4-1-5-11-33)53-48(55-49)34-12-6-2-7-13-34/h1-29H
InChIKeyGLXVGLBMGKMNPC-UHFFFAOYSA-N
XLogP13.32
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.79
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline?
The IUPAC name of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline (CID 90224319) is N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline.
What is the SMILES notation for N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline?
The canonical SMILES for N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline is Fc1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc6ccc3c4c65)cc2)c(F)c1F.
What is the InChIKey of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline?
The InChIKey is GLXVGLBMGKMNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29F3N4/c50-41-28-29-42(46(52)45(41)51)56(35-14-8-3-9-15-35)36-22-16-30(17-23-36)37-24-18-31-20-26-39-40(27-21-32-19-25-38(37)43(31)44(32)39)49-54-47(33-10-4-1-5-11-33)53-48(55-49)34-12-6-2-7-13-34/h1-29H.
What are the key properties of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline?
N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline has a molecular weight of 730.79 g/mol, XLogP of 13.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline is sourced from PubChem (CID 90224319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).