4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine

C42H24N2 — CID 102151582

IUPAC4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine
SMILESC(#Cc1ccc(C#Cc2ccnc(-c3cc(C#Cc4ccc(C#Cc5ccccc5)cc4)ccn3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H24N2/c1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-39-27-29-43-41(31-39)42-32-40(28-30-44-42)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34/h1-10,15-22,27-32H
InChIKeyVWJLDNAVZHNBQH-UHFFFAOYSA-N
MW556.67 g/mol
LogP7.74
Rot. Bonds1

About 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine

4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine (PubChem CID 102151582) has the molecular formula C42H24N2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine
PubChem CID102151582
Molecular FormulaC42H24N2
Molecular Weight556.67 g/mol
Exact Mass556.19
IUPAC Name4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine
SMILESC(#Cc1ccc(C#Cc2ccnc(-c3cc(C#Cc4ccc(C#Cc5ccccc5)cc4)ccn3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H24N2/c1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-39-27-29-43-41(31-39)42-32-40(28-30-44-42)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34/h1-10,15-22,27-32H
InChIKeyVWJLDNAVZHNBQH-UHFFFAOYSA-N
XLogP7.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine?
The IUPAC name of 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine (CID 102151582) is 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine?
The canonical SMILES for 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine is C(#Cc1ccc(C#Cc2ccnc(-c3cc(C#Cc4ccc(C#Cc5ccccc5)cc4)ccn3)c2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine?
The InChIKey is VWJLDNAVZHNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2/c1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-39-27-29-43-41(31-39)42-32-40(28-30-44-42)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34/h1-10,15-22,27-32H.
What are the key properties of 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine?
4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine has a molecular weight of 556.67 g/mol, XLogP of 7.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 102151582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).