5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile

C44H30FN5 — CID 146014084

IUPAC5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(C#N)c1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H30FN5/c45-41-43(49(35-23-11-3-12-24-35)36-25-13-4-14-26-36)39(31-46)42(48(33-19-7-1-8-20-33)34-21-9-2-10-22-34)40(32-47)44(41)50(37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H
InChIKeyGCGRXVMGBHYMDA-UHFFFAOYSA-N
MW647.76 g/mol
LogP11.98
Rot. Bonds9

About 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile

5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile (PubChem CID 146014084) has the molecular formula C44H30FN5 and a molecular weight of 647.76 g/mol. Its IUPAC name is 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile
PubChem CID146014084
Molecular FormulaC44H30FN5
Molecular Weight647.76 g/mol
Exact Mass647.25
IUPAC Name5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(C#N)c1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H30FN5/c45-41-43(49(35-23-11-3-12-24-35)36-25-13-4-14-26-36)39(31-46)42(48(33-19-7-1-8-20-33)34-21-9-2-10-22-34)40(32-47)44(41)50(37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H
InChIKeyGCGRXVMGBHYMDA-UHFFFAOYSA-N
XLogP11.98
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile (CID 146014084) is 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile is N#Cc1c(N(c2ccccc2)c2ccccc2)c(F)c(N(c2ccccc2)c2ccccc2)c(C#N)c1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile?
The InChIKey is GCGRXVMGBHYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30FN5/c45-41-43(49(35-23-11-3-12-24-35)36-25-13-4-14-26-36)39(31-46)42(48(33-19-7-1-8-20-33)34-21-9-2-10-22-34)40(32-47)44(41)50(37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H.
What are the key properties of 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile?
5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile has a molecular weight of 647.76 g/mol, XLogP of 11.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4,6-tris(N-phenylanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146014084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).