5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline

C28H22N4OS2 — CID 11981557

IUPAC5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(SCCOCCSc1cc3cccnc3c3ncccc13)c1cccnc12
InChIInChI=1S/C28H22N4OS2/c1-5-19-17-23(21-7-3-11-31-27(21)25(19)29-9-1)34-15-13-33-14-16-35-24-18-20-6-2-10-30-26(20)28-22(24)8-4-12-32-28/h1-12,17-18H,13-16H2
InChIKeyZRVFNBINDXAHIG-UHFFFAOYSA-N
MW494.65 g/mol
LogP6.78
Rot. Bonds8

About 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline

5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline (PubChem CID 11981557) has the molecular formula C28H22N4OS2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
PubChem CID11981557
Molecular FormulaC28H22N4OS2
Molecular Weight494.65 g/mol
Exact Mass494.12
IUPAC Name5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)cc(SCCOCCSc1cc3cccnc3c3ncccc13)c1cccnc12
InChIInChI=1S/C28H22N4OS2/c1-5-19-17-23(21-7-3-11-31-27(21)25(19)29-9-1)34-15-13-33-14-16-35-24-18-20-6-2-10-30-26(20)28-22(24)8-4-12-32-28/h1-12,17-18H,13-16H2
InChIKeyZRVFNBINDXAHIG-UHFFFAOYSA-N
XLogP6.78
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline?
The IUPAC name of 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline (CID 11981557) is 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline?
The canonical SMILES for 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline is c1cnc2c(c1)cc(SCCOCCSc1cc3cccnc3c3ncccc13)c1cccnc12.
What is the InChIKey of 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline?
The InChIKey is ZRVFNBINDXAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4OS2/c1-5-19-17-23(21-7-3-11-31-27(21)25(19)29-9-1)34-15-13-33-14-16-35-24-18-20-6-2-10-30-26(20)28-22(24)8-4-12-32-28/h1-12,17-18H,13-16H2.
What are the key properties of 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline?
5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline has a molecular weight of 494.65 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline is sourced from PubChem (CID 11981557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).