2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile

C50H28F2N8O4 — CID 69322457

IUPAC2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C50H28F2N8O4/c51-39-17-41-35(15-33(39)29-5-11-45-47(13-29)63-25-61-45)49-43(21-55-41)57-23-59(49)31-7-1-27(2-8-31)37(19-53)38(20-54)28-3-9-32(10-4-28)60-24-58-44-22-56-42-18-40(52)34(16-36(42)50(44)60)30-6-12-46-48(14-30)64-26-62-46/h1-18,21-24,37-38H,25-26H2
InChIKeyYFBQYCIDGUWZGS-UHFFFAOYSA-N
MW842.82 g/mol
LogP10.44
Rot. Bonds7

About 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile

2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (PubChem CID 69322457) has the molecular formula C50H28F2N8O4 and a molecular weight of 842.82 g/mol. Its IUPAC name is 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
PubChem CID69322457
Molecular FormulaC50H28F2N8O4
Molecular Weight842.82 g/mol
Exact Mass842.22
IUPAC Name2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
SMILESN#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1
InChIInChI=1S/C50H28F2N8O4/c51-39-17-41-35(15-33(39)29-5-11-45-47(13-29)63-25-61-45)49-43(21-55-41)57-23-59(49)31-7-1-27(2-8-31)37(19-53)38(20-54)28-3-9-32(10-4-28)60-24-58-44-22-56-42-18-40(52)34(16-36(42)50(44)60)30-6-12-46-48(14-30)64-26-62-46/h1-18,21-24,37-38H,25-26H2
InChIKeyYFBQYCIDGUWZGS-UHFFFAOYSA-N
XLogP10.44
TPSA145.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.82
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile (CID 69322457) is 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is N#CC(c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1)C(C#N)c1ccc(-n2cnc3cnc4cc(F)c(-c5ccc6c(c5)OCO6)cc4c32)cc1.
What is the InChIKey of 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
The InChIKey is YFBQYCIDGUWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F2N8O4/c51-39-17-41-35(15-33(39)29-5-11-45-47(13-29)63-25-61-45)49-43(21-55-41)57-23-59(49)31-7-1-27(2-8-31)37(19-53)38(20-54)28-3-9-32(10-4-28)60-24-58-44-22-56-42-18-40(52)34(16-36(42)50(44)60)30-6-12-46-48(14-30)64-26-62-46/h1-18,21-24,37-38H,25-26H2.
What are the key properties of 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile?
2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile has a molecular weight of 842.82 g/mol, XLogP of 10.44, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[8-(1,3-benzodioxol-5-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile is sourced from PubChem (CID 69322457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).