2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline

C33H22N2O — CID 129060992

IUPAC2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc4ccc5cnccc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C33H22N2O/c1-36-24-15-12-21(13-16-24)31-26-6-2-4-8-28(26)32(29-9-5-3-7-27(29)31)30-17-14-22-10-11-23-20-34-19-18-25(23)33(22)35-30/h2-20H,1H3
InChIKeyHTUKDWWSETWLNL-UHFFFAOYSA-N
MW462.55 g/mol
LogP8.43
Rot. Bonds3

About 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline

2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline (PubChem CID 129060992) has the molecular formula C33H22N2O and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline.

Molecular Properties

Compound Name2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline
PubChem CID129060992
Molecular FormulaC33H22N2O
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc4ccc5cnccc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C33H22N2O/c1-36-24-15-12-21(13-16-24)31-26-6-2-4-8-28(26)32(29-9-5-3-7-27(29)31)30-17-14-22-10-11-23-20-34-19-18-25(23)33(22)35-30/h2-20H,1H3
InChIKeyHTUKDWWSETWLNL-UHFFFAOYSA-N
XLogP8.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline?
The IUPAC name of 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline (CID 129060992) is 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline.
What is the SMILES notation for 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline?
The canonical SMILES for 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline is COc1ccc(-c2c3ccccc3c(-c3ccc4ccc5cnccc5c4n3)c3ccccc23)cc1.
What is the InChIKey of 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline?
The InChIKey is HTUKDWWSETWLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O/c1-36-24-15-12-21(13-16-24)31-26-6-2-4-8-28(26)32(29-9-5-3-7-27(29)31)30-17-14-22-10-11-23-20-34-19-18-25(23)33(22)35-30/h2-20H,1H3.
What are the key properties of 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline?
2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline has a molecular weight of 462.55 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-methoxyphenyl)anthracen-9-yl]-1,8-phenanthroline is sourced from PubChem (CID 129060992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).