5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline

C26H24N2S2 — CID 177421357

IUPAC5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline
SMILESCc1cnc2c(c1)c(-c1cc(C)sc1C)c(-c1cc(C)sc1C)c1cc(C)cnc12
InChIInChI=1S/C26H24N2S2/c1-13-7-21-23(19-9-15(3)29-17(19)5)24(20-10-16(4)30-18(20)6)22-8-14(2)12-28-26(22)25(21)27-11-13/h7-12H,1-6H3
InChIKeyBJVGUWASHYSZDL-UHFFFAOYSA-N
MW428.63 g/mol
LogP8.09
Rot. Bonds2

About 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline

5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline (PubChem CID 177421357) has the molecular formula C26H24N2S2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline
PubChem CID177421357
Molecular FormulaC26H24N2S2
Molecular Weight428.63 g/mol
Exact Mass428.14
IUPAC Name5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline
SMILESCc1cnc2c(c1)c(-c1cc(C)sc1C)c(-c1cc(C)sc1C)c1cc(C)cnc12
InChIInChI=1S/C26H24N2S2/c1-13-7-21-23(19-9-15(3)29-17(19)5)24(20-10-16(4)30-18(20)6)22-8-14(2)12-28-26(22)25(21)27-11-13/h7-12H,1-6H3
InChIKeyBJVGUWASHYSZDL-UHFFFAOYSA-N
XLogP8.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 58.09
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 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline?
The IUPAC name of 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline (CID 177421357) is 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline?
The canonical SMILES for 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline is Cc1cnc2c(c1)c(-c1cc(C)sc1C)c(-c1cc(C)sc1C)c1cc(C)cnc12.
What is the InChIKey of 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline?
The InChIKey is BJVGUWASHYSZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S2/c1-13-7-21-23(19-9-15(3)29-17(19)5)24(20-10-16(4)30-18(20)6)22-8-14(2)12-28-26(22)25(21)27-11-13/h7-12H,1-6H3.
What are the key properties of 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline?
5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline has a molecular weight of 428.63 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2,5-dimethylthiophen-3-yl)-3,8-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 177421357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).