4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide

C36H20N6O4 — CID 10886540

IUPAC4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
SMILESN#Cc1ccc(Oc2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1C#N
InChIInChI=1S/C36H20N6O4/c37-19-25-5-15-33(17-27(25)21-39)45-31-11-1-23(2-12-31)35(43)41-29-7-9-30(10-8-29)42-36(44)24-3-13-32(14-4-24)46-34-16-6-26(20-38)28(18-34)22-40/h1-18H,(H,41,43)(H,42,44)
InChIKeyXRCXLIGBQDLSJS-UHFFFAOYSA-N
MW600.59 g/mol
LogP7.26
Rot. Bonds8

About 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide

4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide (PubChem CID 10886540) has the molecular formula C36H20N6O4 and a molecular weight of 600.59 g/mol. Its IUPAC name is 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
PubChem CID10886540
Molecular FormulaC36H20N6O4
Molecular Weight600.59 g/mol
Exact Mass600.15
IUPAC Name4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
SMILESN#Cc1ccc(Oc2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1C#N
InChIInChI=1S/C36H20N6O4/c37-19-25-5-15-33(17-27(25)21-39)45-31-11-1-23(2-12-31)35(43)41-29-7-9-30(10-8-29)42-36(44)24-3-13-32(14-4-24)46-34-16-6-26(20-38)28(18-34)22-40/h1-18H,(H,41,43)(H,42,44)
InChIKeyXRCXLIGBQDLSJS-UHFFFAOYSA-N
XLogP7.26
TPSA171.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide?
The IUPAC name of 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide (CID 10886540) is 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide is N#Cc1ccc(Oc2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(Oc5ccc(C#N)c(C#N)c5)cc4)cc3)cc2)cc1C#N.
What is the InChIKey of 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide?
The InChIKey is XRCXLIGBQDLSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6O4/c37-19-25-5-15-33(17-27(25)21-39)45-31-11-1-23(2-12-31)35(43)41-29-7-9-30(10-8-29)42-36(44)24-3-13-32(14-4-24)46-34-16-6-26(20-38)28(18-34)22-40/h1-18H,(H,41,43)(H,42,44).
What are the key properties of 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide?
4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide has a molecular weight of 600.59 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 10886540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).