3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline

C22H16N2S2 — CID 53343400

IUPAC3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline
SMILESCc1ccsc1-c1cnc2c(ccc3cc(-c4sccc4C)cnc32)c1
InChIInChI=1S/C22H16N2S2/c1-13-5-7-25-21(13)17-9-15-3-4-16-10-18(22-14(2)6-8-26-22)12-24-20(16)19(15)23-11-17/h3-12H,1-2H3
InChIKeyOJDAVVOWUUJPCI-UHFFFAOYSA-N
MW372.52 g/mol
LogP6.86
Rot. Bonds2

About 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline

3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline (PubChem CID 53343400) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline
PubChem CID53343400
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline
SMILESCc1ccsc1-c1cnc2c(ccc3cc(-c4sccc4C)cnc32)c1
InChIInChI=1S/C22H16N2S2/c1-13-5-7-25-21(13)17-9-15-3-4-16-10-18(22-14(2)6-8-26-22)12-24-20(16)19(15)23-11-17/h3-12H,1-2H3
InChIKeyOJDAVVOWUUJPCI-UHFFFAOYSA-N
XLogP6.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline?
The IUPAC name of 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline (CID 53343400) is 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline is Cc1ccsc1-c1cnc2c(ccc3cc(-c4sccc4C)cnc32)c1.
What is the InChIKey of 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline?
The InChIKey is OJDAVVOWUUJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S2/c1-13-5-7-25-21(13)17-9-15-3-4-16-10-18(22-14(2)6-8-26-22)12-24-20(16)19(15)23-11-17/h3-12H,1-2H3.
What are the key properties of 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline?
3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline has a molecular weight of 372.52 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3-methylthiophen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 53343400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).