3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile

C32H20N2O4 — CID 15219912

IUPAC3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C32H20N2O4/c33-21-27-28(22-34)30(36-24-15-7-2-8-16-24)32(38-26-19-11-4-12-20-26)31(37-25-17-9-3-10-18-25)29(27)35-23-13-5-1-6-14-23/h1-20H
InChIKeyQXJKFECIPPEQDE-UHFFFAOYSA-N
MW496.52 g/mol
LogP8.60
Rot. Bonds8

About 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile

3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile (PubChem CID 15219912) has the molecular formula C32H20N2O4 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile
PubChem CID15219912
Molecular FormulaC32H20N2O4
Molecular Weight496.52 g/mol
Exact Mass496.14
IUPAC Name3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C32H20N2O4/c33-21-27-28(22-34)30(36-24-15-7-2-8-16-24)32(38-26-19-11-4-12-20-26)31(37-25-17-9-3-10-18-25)29(27)35-23-13-5-1-6-14-23/h1-20H
InChIKeyQXJKFECIPPEQDE-UHFFFAOYSA-N
XLogP8.60
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Marchantin B Tetramethyl Ether
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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile (CID 15219912) is 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(Oc2ccccc2)c(Oc2ccccc2)c(Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile?
The InChIKey is QXJKFECIPPEQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O4/c33-21-27-28(22-34)30(36-24-15-7-2-8-16-24)32(38-26-19-11-4-12-20-26)31(37-25-17-9-3-10-18-25)29(27)35-23-13-5-1-6-14-23/h1-20H.
What are the key properties of 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile?
3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile has a molecular weight of 496.52 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraphenoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15219912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).