5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline

C36H40N2O2 — CID 22338872

IUPAC5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
SMILESCCCCCCOc1c(OCCCCCC)c2cc(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C36H40N2O2/c1-3-5-7-15-21-39-35-31-23-29(27-17-11-9-12-18-27)25-37-33(31)34-32(36(35)40-22-16-8-6-4-2)24-30(26-38-34)28-19-13-10-14-20-28/h9-14,17-20,23-26H,3-8,15-16,21-22H2,1-2H3
InChIKeyOIAWOTBRXWLGCY-UHFFFAOYSA-N
MW532.73 g/mol
LogP10.04
Rot. Bonds14

About 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline

5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline (PubChem CID 22338872) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
PubChem CID22338872
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC Name5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
SMILESCCCCCCOc1c(OCCCCCC)c2cc(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C36H40N2O2/c1-3-5-7-15-21-39-35-31-23-29(27-17-11-9-12-18-27)25-37-33(31)34-32(36(35)40-22-16-8-6-4-2)24-30(26-38-34)28-19-13-10-14-20-28/h9-14,17-20,23-26H,3-8,15-16,21-22H2,1-2H3
InChIKeyOIAWOTBRXWLGCY-UHFFFAOYSA-N
XLogP10.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 510.04
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-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The IUPAC name of 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline (CID 22338872) is 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The canonical SMILES for 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline is CCCCCCOc1c(OCCCCCC)c2cc(-c3ccccc3)cnc2c2ncc(-c3ccccc3)cc12.
What is the InChIKey of 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
The InChIKey is OIAWOTBRXWLGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-3-5-7-15-21-39-35-31-23-29(27-17-11-9-12-18-27)25-37-33(31)34-32(36(35)40-22-16-8-6-4-2)24-30(26-38-34)28-19-13-10-14-20-28/h9-14,17-20,23-26H,3-8,15-16,21-22H2,1-2H3.
What are the key properties of 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline?
5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline has a molecular weight of 532.73 g/mol, XLogP of 10.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 22338872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).