3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile

C36H52N2O4 — CID 135071603

IUPAC3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(COC2CCCCC2)c(COC2CCCCC2)c(COC2CCCCC2)c1COC1CCCCC1
InChIInChI=1S/C36H52N2O4/c37-21-31-32(22-38)34(24-40-28-15-7-2-8-16-28)36(26-42-30-19-11-4-12-20-30)35(25-41-29-17-9-3-10-18-29)33(31)23-39-27-13-5-1-6-14-27/h27-30H,1-20,23-26H2
InChIKeyTUISIZFZEPFMLV-UHFFFAOYSA-N
MW576.82 g/mol
LogP8.83
Rot. Bonds12

About 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile

3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile (PubChem CID 135071603) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile
PubChem CID135071603
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(COC2CCCCC2)c(COC2CCCCC2)c(COC2CCCCC2)c1COC1CCCCC1
InChIInChI=1S/C36H52N2O4/c37-21-31-32(22-38)34(24-40-28-15-7-2-8-16-28)36(26-42-30-19-11-4-12-20-30)35(25-41-29-17-9-3-10-18-29)33(31)23-39-27-13-5-1-6-14-27/h27-30H,1-20,23-26H2
InChIKeyTUISIZFZEPFMLV-UHFFFAOYSA-N
XLogP8.83
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile (CID 135071603) is 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(COC2CCCCC2)c(COC2CCCCC2)c(COC2CCCCC2)c1COC1CCCCC1.
What is the InChIKey of 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile?
The InChIKey is TUISIZFZEPFMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4/c37-21-31-32(22-38)34(24-40-28-15-7-2-8-16-28)36(26-42-30-19-11-4-12-20-30)35(25-41-29-17-9-3-10-18-29)33(31)23-39-27-13-5-1-6-14-27/h27-30H,1-20,23-26H2.
What are the key properties of 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile?
3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile has a molecular weight of 576.82 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrakis(cyclohexyloxymethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 135071603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).