9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile

C38H14F2N6 — CID 70917760

IUPAC9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile
SMILESN#Cc1ccc2c3c(ccc(C#N)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(F)c5c(F)ccc-6c45)ccc3nc1-2
InChIInChI=1S/C38H14F2N6/c39-25-9-7-23-33-24(8-10-26(40)34(25)33)38-36(23)44-28-12-4-18(14-30(28)46-38)17-3-11-27-29(13-17)45-37-22-6-2-20(16-42)31-19(15-41)1-5-21(32(22)31)35(37)43-27/h1-14H
InChIKeyYXZYOEZITDZYRG-UHFFFAOYSA-N
MW592.57 g/mol
LogP8.86
Rot. Bonds1

About 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile

9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile (PubChem CID 70917760) has the molecular formula C38H14F2N6 and a molecular weight of 592.57 g/mol. Its IUPAC name is 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile.

Molecular Properties

Compound Name9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile
PubChem CID70917760
Molecular FormulaC38H14F2N6
Molecular Weight592.57 g/mol
Exact Mass592.12
IUPAC Name9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile
SMILESN#Cc1ccc2c3c(ccc(C#N)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(F)c5c(F)ccc-6c45)ccc3nc1-2
InChIInChI=1S/C38H14F2N6/c39-25-9-7-23-33-24(8-10-26(40)34(25)33)38-36(23)44-28-12-4-18(14-30(28)46-38)17-3-11-27-29(13-17)45-37-22-6-2-20(16-42)31-19(15-41)1-5-21(32(22)31)35(37)43-27/h1-14H
InChIKeyYXZYOEZITDZYRG-UHFFFAOYSA-N
XLogP8.86
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile?
The IUPAC name of 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile (CID 70917760) is 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile.
What is the SMILES notation for 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile?
The canonical SMILES for 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile is N#Cc1ccc2c3c(ccc(C#N)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(F)c5c(F)ccc-6c45)ccc3nc1-2.
What is the InChIKey of 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile?
The InChIKey is YXZYOEZITDZYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F2N6/c39-25-9-7-23-33-24(8-10-26(40)34(25)33)38-36(23)44-28-12-4-18(14-30(28)46-38)17-3-11-27-29(13-17)45-37-22-6-2-20(16-42)31-19(15-41)1-5-21(32(22)31)35(37)43-27/h1-14H.
What are the key properties of 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile?
9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile has a molecular weight of 592.57 g/mol, XLogP of 8.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluoroacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile is sourced from PubChem (CID 70917760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).