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

C44H24Cl2N8S2 — CID 69158137

IUPAC2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C44H24Cl2N8S2/c45-35-15-27(3-7-41(35)53-23-51-39-19-49-37-5-1-25(13-31(37)43(39)53)29-9-11-55-21-29)33(17-47)34(18-48)28-4-8-42(36(46)16-28)54-24-52-40-20-50-38-6-2-26(14-32(38)44(40)54)30-10-12-56-22-30/h1-16,19-24,33-34H
InChIKeyGAXMVPWPEMOEDT-UHFFFAOYSA-N
MW799.77 g/mol
LogP12.14
Rot. Bonds7

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

2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (PubChem CID 69158137) has the molecular formula C44H24Cl2N8S2 and a molecular weight of 799.77 g/mol. Its IUPAC name is 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
PubChem CID69158137
Molecular FormulaC44H24Cl2N8S2
Molecular Weight799.77 g/mol
Exact Mass798.09
IUPAC Name2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1
InChIInChI=1S/C44H24Cl2N8S2/c45-35-15-27(3-7-41(35)53-23-51-39-19-49-37-5-1-25(13-31(37)43(39)53)29-9-11-55-21-29)33(17-47)34(18-48)28-4-8-42(36(46)16-28)54-24-52-40-20-50-38-6-2-26(14-32(38)44(40)54)30-10-12-56-22-30/h1-16,19-24,33-34H
InChIKeyGAXMVPWPEMOEDT-UHFFFAOYSA-N
XLogP12.14
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.77
LogP ≤ 512.14
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-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile (CID 69158137) is 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1)C(C#N)c1ccc(-n2cnc3cnc4ccc(-c5ccsc5)cc4c32)c(Cl)c1.
What is the InChIKey of 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
The InChIKey is GAXMVPWPEMOEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24Cl2N8S2/c45-35-15-27(3-7-41(35)53-23-51-39-19-49-37-5-1-25(13-31(37)43(39)53)29-9-11-55-21-29)33(17-47)34(18-48)28-4-8-42(36(46)16-28)54-24-52-40-20-50-38-6-2-26(14-32(38)44(40)54)30-10-12-56-22-30/h1-16,19-24,33-34H.
What are the key properties of 2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile?
2,3-bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile has a molecular weight of 799.77 g/mol, XLogP of 12.14, 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-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 69158137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).