1,4-dibutoxyanthracene-2,3-dicarbonitrile

C24H24N2O2 — CID 118040405

IUPAC1,4-dibutoxyanthracene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3ccccc3cc12
InChIInChI=1S/C24H24N2O2/c1-3-5-11-27-23-19-13-17-9-7-8-10-18(17)14-20(19)24(28-12-6-4-2)22(16-26)21(23)15-25/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyYAHDQFBWNCNCFH-UHFFFAOYSA-N
MW372.47 g/mol
LogP6.09
Rot. Bonds8

About 1,4-dibutoxyanthracene-2,3-dicarbonitrile

1,4-dibutoxyanthracene-2,3-dicarbonitrile (PubChem CID 118040405) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1,4-dibutoxyanthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-dibutoxyanthracene-2,3-dicarbonitrile
PubChem CID118040405
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1,4-dibutoxyanthracene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3ccccc3cc12
InChIInChI=1S/C24H24N2O2/c1-3-5-11-27-23-19-13-17-9-7-8-10-18(17)14-20(19)24(28-12-6-4-2)22(16-26)21(23)15-25/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyYAHDQFBWNCNCFH-UHFFFAOYSA-N
XLogP6.09
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
CID 11269580
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
1,4-dibutoxynaphthalene-2-carbonitrile
CID 102193876
3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
CID 150582810
2,3-dibutoxy-1,4-diethynylnaphthalene
CID 102394428
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
CID 135071914
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
1-butoxynaphthalene
CID 13262700
1-nonoxyanthracene
CID 86193569

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxyanthracene-2,3-dicarbonitrile?
The IUPAC name of 1,4-dibutoxyanthracene-2,3-dicarbonitrile (CID 118040405) is 1,4-dibutoxyanthracene-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-dibutoxyanthracene-2,3-dicarbonitrile?
The canonical SMILES for 1,4-dibutoxyanthracene-2,3-dicarbonitrile is CCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3ccccc3cc12.
What is the InChIKey of 1,4-dibutoxyanthracene-2,3-dicarbonitrile?
The InChIKey is YAHDQFBWNCNCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-3-5-11-27-23-19-13-17-9-7-8-10-18(17)14-20(19)24(28-12-6-4-2)22(16-26)21(23)15-25/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 1,4-dibutoxyanthracene-2,3-dicarbonitrile?
1,4-dibutoxyanthracene-2,3-dicarbonitrile has a molecular weight of 372.47 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxyanthracene-2,3-dicarbonitrile is sourced from PubChem (CID 118040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).