4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine

C42H28N2O2 — CID 56926975

IUPAC4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2c(OCc3ccccc3)c(OCc3ccccc3)c3ccc(C#Cc4ccncc4)cc3c2c1)c1ccncc1
InChIInChI=1S/C42H28N2O2/c1-3-7-35(8-4-1)29-45-41-37-17-15-33(13-11-31-19-23-43-24-20-31)27-39(37)40-28-34(14-12-32-21-25-44-26-22-32)16-18-38(40)42(41)46-30-36-9-5-2-6-10-36/h1-10,15-28H,29-30H2
InChIKeyUNVGPRZXGQJNIA-UHFFFAOYSA-N
MW592.70 g/mol
LogP8.74
Rot. Bonds6

About 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine

4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine (PubChem CID 56926975) has the molecular formula C42H28N2O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine
PubChem CID56926975
Molecular FormulaC42H28N2O2
Molecular Weight592.70 g/mol
Exact Mass592.22
IUPAC Name4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2c(OCc3ccccc3)c(OCc3ccccc3)c3ccc(C#Cc4ccncc4)cc3c2c1)c1ccncc1
InChIInChI=1S/C42H28N2O2/c1-3-7-35(8-4-1)29-45-41-37-17-15-33(13-11-31-19-23-43-24-20-31)27-39(37)40-28-34(14-12-32-21-25-44-26-22-32)16-18-38(40)42(41)46-30-36-9-5-2-6-10-36/h1-10,15-28H,29-30H2
InChIKeyUNVGPRZXGQJNIA-UHFFFAOYSA-N
XLogP8.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine?
The IUPAC name of 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine (CID 56926975) is 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine is C(#Cc1ccc2c(OCc3ccccc3)c(OCc3ccccc3)c3ccc(C#Cc4ccncc4)cc3c2c1)c1ccncc1.
What is the InChIKey of 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine?
The InChIKey is UNVGPRZXGQJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2/c1-3-7-35(8-4-1)29-45-41-37-17-15-33(13-11-31-19-23-43-24-20-31)27-39(37)40-28-34(14-12-32-21-25-44-26-22-32)16-18-38(40)42(41)46-30-36-9-5-2-6-10-36/h1-10,15-28H,29-30H2.
What are the key properties of 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine?
4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine has a molecular weight of 592.70 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine is sourced from PubChem (CID 56926975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).