2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile

C44H24F2N8S2 — CID 69157566

IUPAC2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F
InChIInChI=1S/C44H24F2N8S2/c45-35-17-27(53-23-51-39-21-49-37-11-5-25(15-31(37)43(39)53)41-3-1-13-55-41)7-9-29(35)33(19-47)34(20-48)30-10-8-28(18-36(30)46)54-24-52-40-22-50-38-12-6-26(16-32(38)44(40)54)42-4-2-14-56-42/h1-18,21-24,33-34H
InChIKeyHXCJVRQSSJUEHV-UHFFFAOYSA-N
MW766.86 g/mol
LogP11.11
Rot. Bonds7

About 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile

2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (PubChem CID 69157566) has the molecular formula C44H24F2N8S2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
PubChem CID69157566
Molecular FormulaC44H24F2N8S2
Molecular Weight766.86 g/mol
Exact Mass766.15
IUPAC Name2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F
InChIInChI=1S/C44H24F2N8S2/c45-35-17-27(53-23-51-39-21-49-37-11-5-25(15-31(37)43(39)53)41-3-1-13-55-41)7-9-29(35)33(19-47)34(20-48)30-10-8-28(18-36(30)46)54-24-52-40-22-50-38-12-6-26(16-32(38)44(40)54)42-4-2-14-56-42/h1-18,21-24,33-34H
InChIKeyHXCJVRQSSJUEHV-UHFFFAOYSA-N
XLogP11.11
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (CID 69157566) is 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5cccs5)cc4c32)cc1F.
What is the InChIKey of 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The InChIKey is HXCJVRQSSJUEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F2N8S2/c45-35-17-27(53-23-51-39-21-49-37-11-5-25(15-31(37)43(39)53)41-3-1-13-55-41)7-9-29(35)33(19-47)34(20-48)30-10-8-28(18-36(30)46)54-24-52-40-22-50-38-12-6-26(16-32(38)44(40)54)42-4-2-14-56-42/h1-18,21-24,33-34H.
What are the key properties of 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile has a molecular weight of 766.86 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 69157566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).