4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline

C52H36N4 — CID 66598600

IUPAC4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C52H36N4/c1-5-18-37(19-6-1)49-53-50(38-20-7-2-8-21-38)55-51(54-49)39-22-17-23-41(36-39)52(47-30-15-13-28-45(47)46-29-14-16-31-48(46)52)40-32-34-44(35-33-40)56(42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-36H
InChIKeyIBERJWKYRIAENS-UHFFFAOYSA-N
MW716.89 g/mol
LogP12.71
Rot. Bonds8

About 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline

4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline (PubChem CID 66598600) has the molecular formula C52H36N4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline
PubChem CID66598600
Molecular FormulaC52H36N4
Molecular Weight716.89 g/mol
Exact Mass716.29
IUPAC Name4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5-c5ccccc54)c3)n2)cc1
InChIInChI=1S/C52H36N4/c1-5-18-37(19-6-1)49-53-50(38-20-7-2-8-21-38)55-51(54-49)39-22-17-23-41(36-39)52(47-30-15-13-28-45(47)46-29-14-16-31-48(46)52)40-32-34-44(35-33-40)56(42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-36H
InChIKeyIBERJWKYRIAENS-UHFFFAOYSA-N
XLogP12.71
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline (CID 66598600) is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccccc5-c5ccccc54)c3)n2)cc1.
What is the InChIKey of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline?
The InChIKey is IBERJWKYRIAENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4/c1-5-18-37(19-6-1)49-53-50(38-20-7-2-8-21-38)55-51(54-49)39-22-17-23-41(36-39)52(47-30-15-13-28-45(47)46-29-14-16-31-48(46)52)40-32-34-44(35-33-40)56(42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-36H.
What are the key properties of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline?
4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline has a molecular weight of 716.89 g/mol, XLogP of 12.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]-N,N-diphenylaniline is sourced from PubChem (CID 66598600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).