4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile

C28H35NS2 — CID 57318920

IUPAC4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile
SMILESCCCCCCCC1CCC(C(C)c2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C28H35NS2/c1-3-4-5-6-7-8-21-9-13-23(14-10-21)20(2)25-17-27-28(30-25)18-26(31-27)24-15-11-22(19-29)12-16-24/h11-12,15-18,20-21,23H,3-10,13-14H2,1-2H3
InChIKeyPPEHLRAHKSKRAV-UHFFFAOYSA-N
MW449.73 g/mol
LogP9.77
Rot. Bonds9

About 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile

4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile (PubChem CID 57318920) has the molecular formula C28H35NS2 and a molecular weight of 449.73 g/mol. Its IUPAC name is 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile
PubChem CID57318920
Molecular FormulaC28H35NS2
Molecular Weight449.73 g/mol
Exact Mass449.22
IUPAC Name4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile
SMILESCCCCCCCC1CCC(C(C)c2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C28H35NS2/c1-3-4-5-6-7-8-21-9-13-23(14-10-21)20(2)25-17-27-28(30-25)18-26(31-27)24-15-11-22(19-29)12-16-24/h11-12,15-18,20-21,23H,3-10,13-14H2,1-2H3
InChIKeyPPEHLRAHKSKRAV-UHFFFAOYSA-N
XLogP9.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile
CID 18606412
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
5-[1-(4-butylcyclohexyl)ethyl]-2-propylthieno[3,2-b]thiophene
CID 57190692
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene
CID 57137442
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[1-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]ethyl]phenol
CID 19846809

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile (CID 57318920) is 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile is CCCCCCCC1CCC(C(C)c2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1.
What is the InChIKey of 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile?
The InChIKey is PPEHLRAHKSKRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NS2/c1-3-4-5-6-7-8-21-9-13-23(14-10-21)20(2)25-17-27-28(30-25)18-26(31-27)24-15-11-22(19-29)12-16-24/h11-12,15-18,20-21,23H,3-10,13-14H2,1-2H3.
What are the key properties of 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile?
4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile has a molecular weight of 449.73 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 57318920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).