1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole

C20H25NS2 — CID 71348117

IUPAC1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
SMILESCCCCCCn1c(Cc2cccs2)ccc1Cc1cccs1
InChIInChI=1S/C20H25NS2/c1-2-3-4-5-12-21-17(15-19-8-6-13-22-19)10-11-18(21)16-20-9-7-14-23-20/h6-11,13-14H,2-5,12,15-16H2,1H3
InChIKeyBWLIHIOLXCKWLW-UHFFFAOYSA-N
MW343.56 g/mol
LogP6.37
Rot. Bonds9

About 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole

1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole (PubChem CID 71348117) has the molecular formula C20H25NS2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole.

Molecular Properties

Compound Name1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
PubChem CID71348117
Molecular FormulaC20H25NS2
Molecular Weight343.56 g/mol
Exact Mass343.14
IUPAC Name1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
SMILESCCCCCCn1c(Cc2cccs2)ccc1Cc1cccs1
InChIInChI=1S/C20H25NS2/c1-2-3-4-5-12-21-17(15-19-8-6-13-22-19)10-11-18(21)16-20-9-7-14-23-20/h6-11,13-14H,2-5,12,15-16H2,1H3
InChIKeyBWLIHIOLXCKWLW-UHFFFAOYSA-N
XLogP6.37
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 56.37
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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole?
The IUPAC name of 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole (CID 71348117) is 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole.
What is the SMILES notation for 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole?
The canonical SMILES for 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole is CCCCCCn1c(Cc2cccs2)ccc1Cc1cccs1.
What is the InChIKey of 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole?
The InChIKey is BWLIHIOLXCKWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS2/c1-2-3-4-5-12-21-17(15-19-8-6-13-22-19)10-11-18(21)16-20-9-7-14-23-20/h6-11,13-14H,2-5,12,15-16H2,1H3.
What are the key properties of 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole?
1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole has a molecular weight of 343.56 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole is sourced from PubChem (CID 71348117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).