3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile

C28H44N2 — CID 23364903

IUPAC3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1c(C#N)c(C#N)c(CCCCC)c(CCCCC)c1CCCCC
InChIInChI=1S/C28H44N2/c1-5-9-13-17-23-24(18-14-10-6-2)26(20-16-12-8-4)28(22-30)27(21-29)25(23)19-15-11-7-3/h5-20H2,1-4H3
InChIKeyLXYWQVYUQQGWHO-UHFFFAOYSA-N
MW408.67 g/mol
LogP8.36
Rot. Bonds16

About 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile

3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile (PubChem CID 23364903) has the molecular formula C28H44N2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile
PubChem CID23364903
Molecular FormulaC28H44N2
Molecular Weight408.67 g/mol
Exact Mass408.35
IUPAC Name3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1c(C#N)c(C#N)c(CCCCC)c(CCCCC)c1CCCCC
InChIInChI=1S/C28H44N2/c1-5-9-13-17-23-24(18-14-10-6-2)26(20-16-12-8-4)28(22-30)27(21-29)25(23)19-15-11-7-3/h5-20H2,1-4H3
InChIKeyLXYWQVYUQQGWHO-UHFFFAOYSA-N
XLogP8.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.36
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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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile (CID 23364903) is 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile is CCCCCc1c(C#N)c(C#N)c(CCCCC)c(CCCCC)c1CCCCC.
What is the InChIKey of 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile?
The InChIKey is LXYWQVYUQQGWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2/c1-5-9-13-17-23-24(18-14-10-6-2)26(20-16-12-8-4)28(22-30)27(21-29)25(23)19-15-11-7-3/h5-20H2,1-4H3.
What are the key properties of 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile?
3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile has a molecular weight of 408.67 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrapentylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 23364903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).