3-pentyl-2-thiophen-2-ylthiophene;phenazine

C25H24N2S2 — CID 175409994

IUPAC3-pentyl-2-thiophen-2-ylthiophene;phenazine
SMILESCCCCCc1ccsc1-c1cccs1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C13H16S2.C12H8N2/c1-2-3-4-6-11-8-10-15-13(11)12-7-5-9-14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h5,7-10H,2-4,6H2,1H3;1-8H
InChIKeyMSSXVVOWXWTSKV-UHFFFAOYSA-N
MW416.62 g/mol
LogP7.99
Rot. Bonds5

About 3-pentyl-2-thiophen-2-ylthiophene;phenazine

3-pentyl-2-thiophen-2-ylthiophene;phenazine (PubChem CID 175409994) has the molecular formula C25H24N2S2 and a molecular weight of 416.62 g/mol. Its IUPAC name is 3-pentyl-2-thiophen-2-ylthiophene;phenazine.

Molecular Properties

Compound Name3-pentyl-2-thiophen-2-ylthiophene;phenazine
PubChem CID175409994
Molecular FormulaC25H24N2S2
Molecular Weight416.62 g/mol
Exact Mass416.14
IUPAC Name3-pentyl-2-thiophen-2-ylthiophene;phenazine
SMILESCCCCCc1ccsc1-c1cccs1.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C13H16S2.C12H8N2/c1-2-3-4-6-11-8-10-15-13(11)12-7-5-9-14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h5,7-10H,2-4,6H2,1H3;1-8H
InChIKeyMSSXVVOWXWTSKV-UHFFFAOYSA-N
XLogP7.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.62
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2-thiophen-2-ylthiophene;phenazine?
The IUPAC name of 3-pentyl-2-thiophen-2-ylthiophene;phenazine (CID 175409994) is 3-pentyl-2-thiophen-2-ylthiophene;phenazine.
What is the SMILES notation for 3-pentyl-2-thiophen-2-ylthiophene;phenazine?
The canonical SMILES for 3-pentyl-2-thiophen-2-ylthiophene;phenazine is CCCCCc1ccsc1-c1cccs1.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 3-pentyl-2-thiophen-2-ylthiophene;phenazine?
The InChIKey is MSSXVVOWXWTSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S2.C12H8N2/c1-2-3-4-6-11-8-10-15-13(11)12-7-5-9-14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h5,7-10H,2-4,6H2,1H3;1-8H.
What are the key properties of 3-pentyl-2-thiophen-2-ylthiophene;phenazine?
3-pentyl-2-thiophen-2-ylthiophene;phenazine has a molecular weight of 416.62 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2-thiophen-2-ylthiophene;phenazine is sourced from PubChem (CID 175409994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).