4,5-diheptylbenzene-1,2-dicarbonitrile

C22H32N2 — CID 10947312

IUPAC4,5-diheptylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCc1cc(C#N)c(C#N)cc1CCCCCCC
InChIInChI=1S/C22H32N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRQLVZZOMORQKRT-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.46
Rot. Bonds12

About 4,5-diheptylbenzene-1,2-dicarbonitrile

4,5-diheptylbenzene-1,2-dicarbonitrile (PubChem CID 10947312) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 4,5-diheptylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diheptylbenzene-1,2-dicarbonitrile
PubChem CID10947312
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name4,5-diheptylbenzene-1,2-dicarbonitrile
SMILESCCCCCCCc1cc(C#N)c(C#N)cc1CCCCCCC
InChIInChI=1S/C22H32N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRQLVZZOMORQKRT-UHFFFAOYSA-N
XLogP6.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
4-hexyl-1H-pyrrole-3-carbonitrile
CID 59477721
5-hydroxy-2-pentylbenzonitrile
CID 20571558
4-octylpyridine-3-carbonitrile
CID 102497290
5-decyl-2-hydroxybenzonitrile
CID 21246706
4,5-didecylbenzene-1,2-diol
CID 15667809
2-pentyl-4-phenylbenzonitrile
CID 102014147
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843

Frequently Asked Questions

What is the IUPAC name of 4,5-diheptylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diheptylbenzene-1,2-dicarbonitrile (CID 10947312) is 4,5-diheptylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diheptylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diheptylbenzene-1,2-dicarbonitrile is CCCCCCCc1cc(C#N)c(C#N)cc1CCCCCCC.
What is the InChIKey of 4,5-diheptylbenzene-1,2-dicarbonitrile?
The InChIKey is RQLVZZOMORQKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 4,5-diheptylbenzene-1,2-dicarbonitrile?
4,5-diheptylbenzene-1,2-dicarbonitrile has a molecular weight of 324.51 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diheptylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 10947312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).