2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline

C36H28N2O2 — CID 11489274

IUPAC2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline
SMILESc1ccc2c(COCc3ccc4ccc5ccc(COCc6cccc7ccccc67)nc5c4n3)cccc2c1
InChIInChI=1S/C36H28N2O2/c1-3-13-33-25(7-1)9-5-11-29(33)21-39-23-31-19-17-27-15-16-28-18-20-32(38-36(28)35(27)37-31)24-40-22-30-12-6-10-26-8-2-4-14-34(26)30/h1-20H,21-24H2
InChIKeyFXNNYDFEQIATKJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP8.52
Rot. Bonds8

About 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline

2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline (PubChem CID 11489274) has the molecular formula C36H28N2O2 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline
PubChem CID11489274
Molecular FormulaC36H28N2O2
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline
SMILESc1ccc2c(COCc3ccc4ccc5ccc(COCc6cccc7ccccc67)nc5c4n3)cccc2c1
InChIInChI=1S/C36H28N2O2/c1-3-13-33-25(7-1)9-5-11-29(33)21-39-23-31-19-17-27-15-16-28-18-20-32(38-36(28)35(27)37-31)24-40-22-30-12-6-10-26-8-2-4-14-34(26)30/h1-20H,21-24H2
InChIKeyFXNNYDFEQIATKJ-UHFFFAOYSA-N
XLogP8.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175691376
1-(phenoxymethyl)naphthalene
CID 588110
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CID 19101842
1-(hexoxymethyl)naphthalene
CID 18427527
[8-(naphthalen-1-ylmethoxy)quinolin-2-yl]hydrazine
CID 82108438
CID 57419547
CID 57419547
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
2-(naphthalen-1-ylmethyl)benzo[f]quinoxaline
CID 158138493
bis(naphthalen-1-ylmethyl)azanium
CID 4663788
hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
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CID 66760372
CID 66760372

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline (CID 11489274) is 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline is c1ccc2c(COCc3ccc4ccc5ccc(COCc6cccc7ccccc67)nc5c4n3)cccc2c1.
What is the InChIKey of 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline?
The InChIKey is FXNNYDFEQIATKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2/c1-3-13-33-25(7-1)9-5-11-29(33)21-39-23-31-19-17-27-15-16-28-18-20-32(38-36(28)35(27)37-31)24-40-22-30-12-6-10-26-8-2-4-14-34(26)30/h1-20H,21-24H2.
What are the key properties of 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline?
2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline has a molecular weight of 520.63 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(naphthalen-1-ylmethoxymethyl)-1,10-phenanthroline is sourced from PubChem (CID 11489274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).