4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile

C30H17FN4O3 — CID 15538997

IUPAC4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C30H17FN4O3/c1-18-4-3-5-19(2)27(18)38-28-25(17-35)24(16-34)26(31)29(36-22-10-6-20(14-32)7-11-22)30(28)37-23-12-8-21(15-33)9-13-23/h3-13H,1-2H3
InChIKeyCAUCQLBTCJFXCX-UHFFFAOYSA-N
MW500.49 g/mol
LogP7.31
Rot. Bonds6

About 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile

4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile (PubChem CID 15538997) has the molecular formula C30H17FN4O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
PubChem CID15538997
Molecular FormulaC30H17FN4O3
Molecular Weight500.49 g/mol
Exact Mass500.13
IUPAC Name4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C30H17FN4O3/c1-18-4-3-5-19(2)27(18)38-28-25(17-35)24(16-34)26(31)29(36-22-10-6-20(14-32)7-11-22)30(28)37-23-12-8-21(15-33)9-13-23/h3-13H,1-2H3
InChIKeyCAUCQLBTCJFXCX-UHFFFAOYSA-N
XLogP7.31
TPSA122.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile (CID 15538997) is 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile is Cc1cccc(C)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The InChIKey is CAUCQLBTCJFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17FN4O3/c1-18-4-3-5-19(2)27(18)38-28-25(17-35)24(16-34)26(31)29(36-22-10-6-20(14-32)7-11-22)30(28)37-23-12-8-21(15-33)9-13-23/h3-13H,1-2H3.
What are the key properties of 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile has a molecular weight of 500.49 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-cyanophenoxy)-3-(2,6-dimethylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15538997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).