3-decoxy-8-undecoxy-4,7-phenanthroline

C33H50N2O2 — CID 21267174

IUPAC3-decoxy-8-undecoxy-4,7-phenanthroline
SMILESCCCCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCCCC)ccc32)n1
InChIInChI=1S/C33H50N2O2/c1-3-5-7-9-11-13-15-17-19-27-37-33-25-21-29-28-20-24-32(34-30(28)22-23-31(29)35-33)36-26-18-16-14-12-10-8-6-4-2/h20-25H,3-19,26-27H2,1-2H3
InChIKeyWUPQHIIZGRMOKT-UHFFFAOYSA-N
MW506.78 g/mol
LogP10.21
Rot. Bonds21

About 3-decoxy-8-undecoxy-4,7-phenanthroline

3-decoxy-8-undecoxy-4,7-phenanthroline (PubChem CID 21267174) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 3-decoxy-8-undecoxy-4,7-phenanthroline.

Molecular Properties

Compound Name3-decoxy-8-undecoxy-4,7-phenanthroline
PubChem CID21267174
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Name3-decoxy-8-undecoxy-4,7-phenanthroline
SMILESCCCCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCCCC)ccc32)n1
InChIInChI=1S/C33H50N2O2/c1-3-5-7-9-11-13-15-17-19-27-37-33-25-21-29-28-20-24-32(34-30(28)22-23-31(29)35-33)36-26-18-16-14-12-10-8-6-4-2/h20-25H,3-19,26-27H2,1-2H3
InChIKeyWUPQHIIZGRMOKT-UHFFFAOYSA-N
XLogP10.21
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 510.21
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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Related Compounds

3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
butyl-[4-(3-hexoxybenzo[f]quinolin-8-yl)oxybutyl]-dimethylsilane
CID 19033790
2-pentoxyquinolin-6-amine
CID 43451126
2,6-dibutoxypyridine
CID 67437244
3-hexoxy-8-nonoxy-5,6-dihydro-4,7-phenanthroline
CID 57258653
2-hexadecoxyquinoxaline
CID 175436911
3-butoxy-8-hexoxy-5,6-dihydro-4,7-phenanthroline
CID 57133446
3-butoxy-8-decoxy-5,6-dihydro-4,7-phenanthroline
CID 57068424
2-octoxyquinoline-4-carbonitrile
CID 63885669
1-decoxyacridine
CID 159660851

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-8-undecoxy-4,7-phenanthroline?
The IUPAC name of 3-decoxy-8-undecoxy-4,7-phenanthroline (CID 21267174) is 3-decoxy-8-undecoxy-4,7-phenanthroline.
What is the SMILES notation for 3-decoxy-8-undecoxy-4,7-phenanthroline?
The canonical SMILES for 3-decoxy-8-undecoxy-4,7-phenanthroline is CCCCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCCCC)ccc32)n1.
What is the InChIKey of 3-decoxy-8-undecoxy-4,7-phenanthroline?
The InChIKey is WUPQHIIZGRMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-3-5-7-9-11-13-15-17-19-27-37-33-25-21-29-28-20-24-32(34-30(28)22-23-31(29)35-33)36-26-18-16-14-12-10-8-6-4-2/h20-25H,3-19,26-27H2,1-2H3.
What are the key properties of 3-decoxy-8-undecoxy-4,7-phenanthroline?
3-decoxy-8-undecoxy-4,7-phenanthroline has a molecular weight of 506.78 g/mol, XLogP of 10.21, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-8-undecoxy-4,7-phenanthroline is sourced from PubChem (CID 21267174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).