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

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Related Compounds

4-[2-[3-phenylmethoxy-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
CID 102595555
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CID 126725876
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 53343119
3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one
CID 123705429
7-phenylmethoxy-4-pyridin-4-ylquinazoline
CID 69163719
6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270241
2-[[4-(2-pyridin-4-ylethynyl)phenoxy]methyl]quinoline
CID 59797507
2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102049517
2-(2-pyridin-4-ylethynyl)phenol
CID 175485114
6,7-bis(phenylmethoxy)isoquinoline
CID 14151864

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).