4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile

C40H68N2S2 — CID 101039808

IUPAC4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H68N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-39-33-37(35-41)38(36-42)34-40(39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyVGBYXDMUMKCCNY-UHFFFAOYSA-N
MW641.13 g/mol
LogP14.58
Rot. Bonds32

About 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile

4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 101039808) has the molecular formula C40H68N2S2 and a molecular weight of 641.13 g/mol. Its IUPAC name is 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID101039808
Molecular FormulaC40H68N2S2
Molecular Weight641.13 g/mol
Exact Mass640.48
IUPAC Name4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H68N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-39-33-37(35-41)38(36-42)34-40(39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyVGBYXDMUMKCCNY-UHFFFAOYSA-N
XLogP14.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile (CID 101039808) is 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile is CCCCCCCCCCCCCCCCSc1cc(C#N)c(C#N)cc1SCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is VGBYXDMUMKCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-39-33-37(35-41)38(36-42)34-40(39)44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile?
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 641.13 g/mol, XLogP of 14.58, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 101039808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).