2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine

C23H21NO3 — CID 25266119

IUPAC2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine
SMILESCOc1ccc2cc(Cc3ccccn3)c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C23H21NO3/c1-25-18-8-7-15-10-16(11-17-6-4-5-9-24-17)20-13-22(26-2)23(27-3)14-21(20)19(15)12-18/h4-10,12-14H,11H2,1-3H3
InChIKeyMPXDBSBYMLDCGU-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.00
Rot. Bonds5

About 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine

2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine (PubChem CID 25266119) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine.

Molecular Properties

Compound Name2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine
PubChem CID25266119
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine
SMILESCOc1ccc2cc(Cc3ccccn3)c3cc(OC)c(OC)cc3c2c1
InChIInChI=1S/C23H21NO3/c1-25-18-8-7-15-10-16(11-17-6-4-5-9-24-17)20-13-22(26-2)23(27-3)14-21(20)19(15)12-18/h4-10,12-14H,11H2,1-3H3
InChIKeyMPXDBSBYMLDCGU-UHFFFAOYSA-N
XLogP5.00
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine?
The IUPAC name of 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine (CID 25266119) is 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine.
What is the SMILES notation for 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine?
The canonical SMILES for 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine is COc1ccc2cc(Cc3ccccn3)c3cc(OC)c(OC)cc3c2c1.
What is the InChIKey of 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine?
The InChIKey is MPXDBSBYMLDCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-25-18-8-7-15-10-16(11-17-6-4-5-9-24-17)20-13-22(26-2)23(27-3)14-21(20)19(15)12-18/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine?
2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine has a molecular weight of 359.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6,7-trimethoxyphenanthren-9-yl)methyl]pyridine is sourced from PubChem (CID 25266119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).