2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline

C41H40N2O2S2 — CID 70951134

About 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline

2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline (PubChem CID 70951134) has the molecular formula C41H40N2O2S2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline
• PubChem CID: 70951134
• Molecular Formula: C41H40N2O2S2
• Molecular Weight: 656.92 g/mol
• Exact Mass: 656.25
• IUPAC Name: 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline
• SMILES: COc1c(-c2ccc3c(n2)-c2nc(-c4cc(C(C)(C)C)cc(-c5cccs5)c4OC)ccc2CC3)cc(C(C)C)cc1-c1cccs1
• InChI: InChI=1S/C41H40N2O2S2/c1-24(2)27-20-29(39(44-6)31(21-27)35-10-8-18-46-35)33-16-14-25-12-13-26-15-17-34(43-38(26)37(25)42-33)30-22-28(41(3,4)5)23-32(40(30)45-7)36-11-9-19-47-36/h8-11,14-24H,12-13H2,1-7H3
• InChIKey: KLTZOEHKXNVLTF-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.92
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline?

The IUPAC name of 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline (CID 70951134) is 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline.

What is the SMILES notation for 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline?

The canonical SMILES for 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline is COc1c(-c2ccc3c(n2)-c2nc(-c4cc(C(C)(C)C)cc(-c5cccs5)c4OC)ccc2CC3)cc(C(C)C)cc1-c1cccs1.

What is the InChIKey of 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline?

The InChIKey is KLTZOEHKXNVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O2S2/c1-24(2)27-20-29(39(44-6)31(21-27)35-10-8-18-46-35)33-16-14-25-12-13-26-15-17-34(43-38(26)37(25)42-33)30-22-28(41(3,4)5)23-32(40(30)45-7)36-11-9-19-47-36/h8-11,14-24H,12-13H2,1-7H3.

What are the key properties of 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline?

2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline has a molecular weight of 656.92 g/mol, XLogP of 11.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-9-(2-methoxy-5-propan-2-yl-3-thiophen-2-ylphenyl)-5,6-dihydro-1,10-phenanthroline is sourced from PubChem (CID 70951134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).