3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline

C24H16N2O4S2 — CID 129280510

IUPAC3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline
SMILESc1nc2c(ccc3cc(-c4cc5c(s4)OCCO5)cnc32)cc1-c1cc2c(s1)OCCO2
InChIInChI=1S/C24H16N2O4S2/c1-2-14-8-16(20-10-18-24(32-20)30-6-4-28-18)12-26-22(14)21-13(1)7-15(11-25-21)19-9-17-23(31-19)29-5-3-27-17/h1-2,7-12H,3-6H2
InChIKeyYIMHBDJLQMVATJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.78
Rot. Bonds2

About 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline

3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline (PubChem CID 129280510) has the molecular formula C24H16N2O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline
PubChem CID129280510
Molecular FormulaC24H16N2O4S2
Molecular Weight460.54 g/mol
Exact Mass460.06
IUPAC Name3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline
SMILESc1nc2c(ccc3cc(-c4cc5c(s4)OCCO5)cnc32)cc1-c1cc2c(s1)OCCO2
InChIInChI=1S/C24H16N2O4S2/c1-2-14-8-16(20-10-18-24(32-20)30-6-4-28-18)12-26-22(14)21-13(1)7-15(11-25-21)19-9-17-23(31-19)29-5-3-27-17/h1-2,7-12H,3-6H2
InChIKeyYIMHBDJLQMVATJ-UHFFFAOYSA-N
XLogP5.78
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline?
The IUPAC name of 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline (CID 129280510) is 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline?
The canonical SMILES for 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline is c1nc2c(ccc3cc(-c4cc5c(s4)OCCO5)cnc32)cc1-c1cc2c(s1)OCCO2.
What is the InChIKey of 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline?
The InChIKey is YIMHBDJLQMVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4S2/c1-2-14-8-16(20-10-18-24(32-20)30-6-4-28-18)12-26-22(14)21-13(1)7-15(11-25-21)19-9-17-23(31-19)29-5-3-27-17/h1-2,7-12H,3-6H2.
What are the key properties of 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline?
3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline has a molecular weight of 460.54 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-6-yl)-1,10-phenanthroline is sourced from PubChem (CID 129280510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).