5,8-diheptylnaphthalene-2,3-dicarbonitrile

C26H34N2 — CID 10738197

IUPAC5,8-diheptylnaphthalene-2,3-dicarbonitrile
SMILESCCCCCCCc1ccc(CCCCCCC)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C26H34N2/c1-3-5-7-9-11-13-21-15-16-22(14-12-10-8-6-4-2)26-18-24(20-28)23(19-27)17-25(21)26/h15-18H,3-14H2,1-2H3
InChIKeyXYPWQHZOLTWIEF-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.61
Rot. Bonds12

About 5,8-diheptylnaphthalene-2,3-dicarbonitrile

5,8-diheptylnaphthalene-2,3-dicarbonitrile (PubChem CID 10738197) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5,8-diheptylnaphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,8-diheptylnaphthalene-2,3-dicarbonitrile
PubChem CID10738197
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name5,8-diheptylnaphthalene-2,3-dicarbonitrile
SMILESCCCCCCCc1ccc(CCCCCCC)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C26H34N2/c1-3-5-7-9-11-13-21-15-16-22(14-12-10-8-6-4-2)26-18-24(20-28)23(19-27)17-25(21)26/h15-18H,3-14H2,1-2H3
InChIKeyXYPWQHZOLTWIEF-UHFFFAOYSA-N
XLogP7.61
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.61
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-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
CID 15325929
5-hydroxy-2-pentylbenzonitrile
CID 20571558
4-hexyl-1H-pyrrole-3-carbonitrile
CID 59477721
4-octylpyridine-3-carbonitrile
CID 102497290
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-hexyl-4-propylnaphthalene
CID 173269452
2-pentyl-4-phenylbenzonitrile
CID 102014147
2-butyl-5-tert-butylbenzonitrile
CID 15357545
(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879

Frequently Asked Questions

What is the IUPAC name of 5,8-diheptylnaphthalene-2,3-dicarbonitrile?
The IUPAC name of 5,8-diheptylnaphthalene-2,3-dicarbonitrile (CID 10738197) is 5,8-diheptylnaphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 5,8-diheptylnaphthalene-2,3-dicarbonitrile?
The canonical SMILES for 5,8-diheptylnaphthalene-2,3-dicarbonitrile is CCCCCCCc1ccc(CCCCCCC)c2cc(C#N)c(C#N)cc12.
What is the InChIKey of 5,8-diheptylnaphthalene-2,3-dicarbonitrile?
The InChIKey is XYPWQHZOLTWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2/c1-3-5-7-9-11-13-21-15-16-22(14-12-10-8-6-4-2)26-18-24(20-28)23(19-27)17-25(21)26/h15-18H,3-14H2,1-2H3.
What are the key properties of 5,8-diheptylnaphthalene-2,3-dicarbonitrile?
5,8-diheptylnaphthalene-2,3-dicarbonitrile has a molecular weight of 374.57 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diheptylnaphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 10738197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).