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

C61H39FN4 — CID 90224320

IUPACN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C61H39FN4/c62-55-39-47(40-16-6-1-7-17-40)38-54(41-18-8-2-9-19-41)58(55)66(48-24-14-5-15-25-48)49-32-26-42(27-33-49)50-34-28-43-30-36-52-53(37-31-44-29-35-51(50)56(43)57(44)52)61-64-59(45-20-10-3-11-21-45)63-60(65-61)46-22-12-4-13-23-46/h1-39H
InChIKeyUUEBZNWOIWZQAJ-UHFFFAOYSA-N
MW847.01 g/mol
LogP16.38
Rot. Bonds9

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

N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline (PubChem CID 90224320) has the molecular formula C61H39FN4 and a molecular weight of 847.01 g/mol. Its IUPAC name is N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline.

Molecular Properties

Compound NameN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline
PubChem CID90224320
Molecular FormulaC61H39FN4
Molecular Weight847.01 g/mol
Exact Mass846.32
IUPAC NameN-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C61H39FN4/c62-55-39-47(40-16-6-1-7-17-40)38-54(41-18-8-2-9-19-41)58(55)66(48-24-14-5-15-25-48)49-32-26-42(27-33-49)50-34-28-43-30-36-52-53(37-31-44-29-35-51(50)56(43)57(44)52)61-64-59(45-20-10-3-11-21-45)63-60(65-61)46-22-12-4-13-23-46/h1-39H
InChIKeyUUEBZNWOIWZQAJ-UHFFFAOYSA-N
XLogP16.38
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline?
The IUPAC name of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline (CID 90224320) is N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline.
What is the SMILES notation for N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline?
The canonical SMILES for N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3ccc4c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline?
The InChIKey is UUEBZNWOIWZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39FN4/c62-55-39-47(40-16-6-1-7-17-40)38-54(41-18-8-2-9-19-41)58(55)66(48-24-14-5-15-25-48)49-32-26-42(27-33-49)50-34-28-43-30-36-52-53(37-31-44-29-35-51(50)56(43)57(44)52)61-64-59(45-20-10-3-11-21-45)63-60(65-61)46-22-12-4-13-23-46/h1-39H.
What are the key properties of N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline?
N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2-fluoro-N,4,6-triphenylaniline has a molecular weight of 847.01 g/mol, XLogP of 16.38, 9 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-fluoro-N,4,6-triphenylaniline is sourced from PubChem (CID 90224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).