3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine

C33H15N3 — CID 143762177

IUPAC3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine
SMILESC#Cc1cncc(C#Cc2cc(C#Cc3cncc(C#C)c3)cc(C#Cc3cncc(C#C)c3)c2)c1
InChIInChI=1S/C33H15N3/c1-4-25-13-31(22-34-19-25)10-7-28-16-29(8-11-32-14-26(5-2)20-35-23-32)18-30(17-28)9-12-33-15-27(6-3)21-36-24-33/h1-3,13-24H
InChIKeyHMWKXMKQVDIAEA-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.01
Rot. Bonds

About 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine

3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine (PubChem CID 143762177) has the molecular formula C33H15N3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine.

Molecular Properties

Compound Name3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine
PubChem CID143762177
Molecular FormulaC33H15N3
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine
SMILESC#Cc1cncc(C#Cc2cc(C#Cc3cncc(C#C)c3)cc(C#Cc3cncc(C#C)c3)c2)c1
InChIInChI=1S/C33H15N3/c1-4-25-13-31(22-34-19-25)10-7-28-16-29(8-11-32-14-26(5-2)20-35-23-32)18-30(17-28)9-12-33-15-27(6-3)21-36-24-33/h1-3,13-24H
InChIKeyHMWKXMKQVDIAEA-UHFFFAOYSA-N
XLogP4.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[2-(3-ethynylphenyl)ethynyl]pyridine
CID 15911031
5-ethynylpyridine-3-thiol
CID 74892547
3-bromo-5-ethynylpyridine;hydrochloride
CID 154574940
5-ethynylpyrimidine
CID 1475194
1-(5-ethynyl-3-pyridinyl)ethanamine
CID 74788737
(1R)-1-(5-ethynyl-3-pyridinyl)ethane-1,2-diamine
CID 74891559
5-ethynyl-N,N-dimethylpyridine-3-carboxamide
CID 130118726
4-[2-(3-ethynyl-5-methylphenyl)ethynyl]pyrimidine
CID 59853760
(1S,5S)-6-(5-ethynyl-3-pyridinyl)-3-azabicyclo[3.2.0]hept-6-ene
CID 87915213
4-[2-(3-ethynyl-5-fluorophenyl)ethynyl]-2-methylpyrimidine
CID 59853763
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
ethane;3-ethynylpyridine
CID 143766952

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine?
The IUPAC name of 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine (CID 143762177) is 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine.
What is the SMILES notation for 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine?
The canonical SMILES for 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine is C#Cc1cncc(C#Cc2cc(C#Cc3cncc(C#C)c3)cc(C#Cc3cncc(C#C)c3)c2)c1.
What is the InChIKey of 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine?
The InChIKey is HMWKXMKQVDIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15N3/c1-4-25-13-31(22-34-19-25)10-7-28-16-29(8-11-32-14-26(5-2)20-35-23-32)18-30(17-28)9-12-33-15-27(6-3)21-36-24-33/h1-3,13-24H.
What are the key properties of 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine?
3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine has a molecular weight of 453.50 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine is sourced from PubChem (CID 143762177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).