2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile

C44H22Cl2F2N8S2 — CID 69321421

IUPAC2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C44H22Cl2F2N8S2/c45-31-11-23(5-7-39(31)55-21-53-37-19-51-35-15-33(47)25(13-27(35)43(37)55)41-3-1-9-57-41)29(17-49)30(18-50)24-6-8-40(32(46)12-24)56-22-54-38-20-52-36-16-34(48)26(14-28(36)44(38)56)42-4-2-10-58-42/h1-16,19-22,29-30H
InChIKeyWGYDIVCMCSPTNL-UHFFFAOYSA-N
MW835.75 g/mol
LogP12.42
Rot. Bonds7

About 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile

2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (PubChem CID 69321421) has the molecular formula C44H22Cl2F2N8S2 and a molecular weight of 835.75 g/mol. Its IUPAC name is 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
PubChem CID69321421
Molecular FormulaC44H22Cl2F2N8S2
Molecular Weight835.75 g/mol
Exact Mass834.08
IUPAC Name2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1
InChIInChI=1S/C44H22Cl2F2N8S2/c45-31-11-23(5-7-39(31)55-21-53-37-19-51-35-15-33(47)25(13-27(35)43(37)55)41-3-1-9-57-41)29(17-49)30(18-50)24-6-8-40(32(46)12-24)56-22-54-38-20-52-36-16-34(48)26(14-28(36)44(38)56)42-4-2-10-58-42/h1-16,19-22,29-30H
InChIKeyWGYDIVCMCSPTNL-UHFFFAOYSA-N
XLogP12.42
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.75
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (CID 69321421) is 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5cccs5)cc4c32)c(Cl)c1.
What is the InChIKey of 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The InChIKey is WGYDIVCMCSPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22Cl2F2N8S2/c45-31-11-23(5-7-39(31)55-21-53-37-19-51-35-15-33(47)25(13-27(35)43(37)55)41-3-1-9-57-41)29(17-49)30(18-50)24-6-8-40(32(46)12-24)56-22-54-38-20-52-36-16-34(48)26(14-28(36)44(38)56)42-4-2-10-58-42/h1-16,19-22,29-30H.
What are the key properties of 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile has a molecular weight of 835.75 g/mol, XLogP of 12.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-chloro-4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 69321421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).