3-nonoxy-8-octoxy-4,7-phenanthroline

C29H42N2O2 — CID 21267382

IUPAC3-nonoxy-8-octoxy-4,7-phenanthroline
SMILESCCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCC)ccc32)n1
InChIInChI=1S/C29H42N2O2/c1-3-5-7-9-11-13-15-23-33-29-21-17-25-24-16-20-28(30-26(24)18-19-27(25)31-29)32-22-14-12-10-8-6-4-2/h16-21H,3-15,22-23H2,1-2H3
InChIKeyBYUMETNNLGCPEM-UHFFFAOYSA-N
MW450.67 g/mol
LogP8.65
Rot. Bonds17

About 3-nonoxy-8-octoxy-4,7-phenanthroline

3-nonoxy-8-octoxy-4,7-phenanthroline (PubChem CID 21267382) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-nonoxy-8-octoxy-4,7-phenanthroline.

Molecular Properties

Compound Name3-nonoxy-8-octoxy-4,7-phenanthroline
PubChem CID21267382
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name3-nonoxy-8-octoxy-4,7-phenanthroline
SMILESCCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCC)ccc32)n1
InChIInChI=1S/C29H42N2O2/c1-3-5-7-9-11-13-15-23-33-29-21-17-25-24-16-20-28(30-26(24)18-19-27(25)31-29)32-22-14-12-10-8-6-4-2/h16-21H,3-15,22-23H2,1-2H3
InChIKeyBYUMETNNLGCPEM-UHFFFAOYSA-N
XLogP8.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 58.65
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-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
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-nonoxy-8-octoxy-4,7-phenanthroline?
The IUPAC name of 3-nonoxy-8-octoxy-4,7-phenanthroline (CID 21267382) is 3-nonoxy-8-octoxy-4,7-phenanthroline.
What is the SMILES notation for 3-nonoxy-8-octoxy-4,7-phenanthroline?
The canonical SMILES for 3-nonoxy-8-octoxy-4,7-phenanthroline is CCCCCCCCCOc1ccc2c(ccc3nc(OCCCCCCCC)ccc32)n1.
What is the InChIKey of 3-nonoxy-8-octoxy-4,7-phenanthroline?
The InChIKey is BYUMETNNLGCPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-3-5-7-9-11-13-15-23-33-29-21-17-25-24-16-20-28(30-26(24)18-19-27(25)31-29)32-22-14-12-10-8-6-4-2/h16-21H,3-15,22-23H2,1-2H3.
What are the key properties of 3-nonoxy-8-octoxy-4,7-phenanthroline?
3-nonoxy-8-octoxy-4,7-phenanthroline has a molecular weight of 450.67 g/mol, XLogP of 8.65, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonoxy-8-octoxy-4,7-phenanthroline is sourced from PubChem (CID 21267382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).