5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline

C24H28N2O2 — CID 163212907

IUPAC5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline
SMILESC=Cc1cnc2c(c1)c(OCCCC)c(OCCCC)c1cc(C=C)cnc12
InChIInChI=1S/C24H28N2O2/c1-5-9-11-27-23-19-13-17(7-3)15-25-21(19)22-20(14-18(8-4)16-26-22)24(23)28-12-10-6-2/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyIOFJKUPRCHYRJA-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.43
Rot. Bonds10

About 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline

5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline (PubChem CID 163212907) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline
PubChem CID163212907
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline
SMILESC=Cc1cnc2c(c1)c(OCCCC)c(OCCCC)c1cc(C=C)cnc12
InChIInChI=1S/C24H28N2O2/c1-5-9-11-27-23-19-13-17(7-3)15-25-21(19)22-20(14-18(8-4)16-26-22)24(23)28-12-10-6-2/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyIOFJKUPRCHYRJA-UHFFFAOYSA-N
XLogP6.43
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline?
The IUPAC name of 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline (CID 163212907) is 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline.
What is the SMILES notation for 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline?
The canonical SMILES for 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline is C=Cc1cnc2c(c1)c(OCCCC)c(OCCCC)c1cc(C=C)cnc12.
What is the InChIKey of 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline?
The InChIKey is IOFJKUPRCHYRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-5-9-11-27-23-19-13-17(7-3)15-25-21(19)22-20(14-18(8-4)16-26-22)24(23)28-12-10-6-2/h7-8,13-16H,3-6,9-12H2,1-2H3.
What are the key properties of 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline?
5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline has a molecular weight of 376.50 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutoxy-3,8-bis(ethenyl)-1,10-phenanthroline is sourced from PubChem (CID 163212907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).