4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline

C40H29FN4 — CID 155667398

IUPAC4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline
SMILESFc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cnc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H29FN4/c41-40-39(31-23-27-37(28-24-31)45(34-17-9-3-10-18-34)35-19-11-4-12-20-35)42-29-38(43-40)30-21-25-36(26-22-30)44(32-13-5-1-6-14-32)33-15-7-2-8-16-33/h1-29H
InChIKeyAHTQXMWNPZEYTR-UHFFFAOYSA-N
MW584.70 g/mol
LogP10.89
Rot. Bonds8

About 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline

4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline (PubChem CID 155667398) has the molecular formula C40H29FN4 and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline
PubChem CID155667398
Molecular FormulaC40H29FN4
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC Name4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline
SMILESFc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cnc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H29FN4/c41-40-39(31-23-27-37(28-24-31)45(34-17-9-3-10-18-34)35-19-11-4-12-20-35)42-29-38(43-40)30-21-25-36(26-22-30)44(32-13-5-1-6-14-32)33-15-7-2-8-16-33/h1-29H
InChIKeyAHTQXMWNPZEYTR-UHFFFAOYSA-N
XLogP10.89
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline (CID 155667398) is 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline is Fc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cnc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline?
The InChIKey is AHTQXMWNPZEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN4/c41-40-39(31-23-27-37(28-24-31)45(34-17-9-3-10-18-34)35-19-11-4-12-20-35)42-29-38(43-40)30-21-25-36(26-22-30)44(32-13-5-1-6-14-32)33-15-7-2-8-16-33/h1-29H.
What are the key properties of 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline?
4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline has a molecular weight of 584.70 g/mol, XLogP of 10.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-5-[4-(N-phenylanilino)phenyl]pyrazin-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 155667398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).