1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile

C26H28N2O2 — CID 11269580

IUPAC1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3cc(C)c(C)cc3cc12
InChIInChI=1S/C26H28N2O2/c1-5-7-9-29-25-21-13-19-11-17(3)18(4)12-20(19)14-22(21)26(30-10-8-6-2)24(16-28)23(25)15-27/h11-14H,5-10H2,1-4H3
InChIKeyNTGKZPWNLDZWDS-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.71
Rot. Bonds8

About 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile

1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile (PubChem CID 11269580) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
PubChem CID11269580
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3cc(C)c(C)cc3cc12
InChIInChI=1S/C26H28N2O2/c1-5-7-9-29-25-21-13-19-11-17(3)18(4)12-20(19)14-22(21)26(30-10-8-6-2)24(16-28)23(25)15-27/h11-14H,5-10H2,1-4H3
InChIKeyNTGKZPWNLDZWDS-UHFFFAOYSA-N
XLogP6.71
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.71
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-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
CID 135071914
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
3,4,6-trichloro-5-pentoxybenzene-1,2-dicarbonitrile
CID 118496523
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
2-butoxy-6-methylpyrimidine-4-carbonitrile
CID 107545811
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
6-methyl-2-pentoxypyrimidine-4-carbonitrile
CID 107545813
[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
CID 168585330

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile?
The IUPAC name of 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile (CID 11269580) is 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile?
The canonical SMILES for 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile is CCCCOc1c(C#N)c(C#N)c(OCCCC)c2cc3cc(C)c(C)cc3cc12.
What is the InChIKey of 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile?
The InChIKey is NTGKZPWNLDZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-5-7-9-29-25-21-13-19-11-17(3)18(4)12-20(19)14-22(21)26(30-10-8-6-2)24(16-28)23(25)15-27/h11-14H,5-10H2,1-4H3.
What are the key properties of 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile?
1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile has a molecular weight of 400.52 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile is sourced from PubChem (CID 11269580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).