2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine

C45H30N6 — CID 134957820

IUPAC2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine
SMILESCc1cccc(-c2cccc(C#Cc3cc(C#Cc4cccc(-c5cccc(C)n5)n4)cc(C#Cc4cccc(-c5cccc(C)n5)n4)c3)n2)n1
InChIInChI=1S/C45H30N6/c1-31-10-4-16-40(46-31)43-19-7-13-37(49-43)25-22-34-28-35(23-26-38-14-8-20-44(50-38)41-17-5-11-32(2)47-41)30-36(29-34)24-27-39-15-9-21-45(51-39)42-18-6-12-33(3)48-42/h4-21,28-30H,1-3H3
InChIKeyZYOYCMJGHVCVQG-UHFFFAOYSA-N
MW654.78 g/mol
LogP8.18
Rot. Bonds3

About 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine

2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine (PubChem CID 134957820) has the molecular formula C45H30N6 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine.

Molecular Properties

Compound Name2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine
PubChem CID134957820
Molecular FormulaC45H30N6
Molecular Weight654.78 g/mol
Exact Mass654.25
IUPAC Name2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine
SMILESCc1cccc(-c2cccc(C#Cc3cc(C#Cc4cccc(-c5cccc(C)n5)n4)cc(C#Cc4cccc(-c5cccc(C)n5)n4)c3)n2)n1
InChIInChI=1S/C45H30N6/c1-31-10-4-16-40(46-31)43-19-7-13-37(49-43)25-22-34-28-35(23-26-38-14-8-20-44(50-38)41-17-5-11-32(2)47-41)30-36(29-34)24-27-39-15-9-21-45(51-39)42-18-6-12-33(3)48-42/h4-21,28-30H,1-3H3
InChIKeyZYOYCMJGHVCVQG-UHFFFAOYSA-N
XLogP8.18
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
1,2-Bis(4'-methyl-2,2'-bipyridin-4-yl)ethane
CID 15771932
4,4'-Methanediylbis(2,6-diphenylpyridine)
CID 1888328
6,6'-Bis(1,1-di(pyridin-2-yl)ethyl)-2,2'-bipyridine
CID 102443041
6',6''-Di(pyridin-2-yl)-2,2':4',4'':2'',2'''-quaterpyridine
CID 11983112
8-Methyl-2-(8-methylquinolin-2-yl)quinoline
CID 1414971
6,6'-Diphenyl-2,2'-bipyridine
CID 15426909
Sexipyridine
CID 13062899
Trimethyl-[2-[6-[4-phenyl-6-[6-(2-trimethylsilylethynyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethynyl]silane
CID 10839157
2-(2-Phenylethynyl)-6-[6-(2-phenylethynyl)-2-pyridinyl]pyridine
CID 21580193
6,6'-Dimesityl-2,2'-bipyridine
CID 5256713
1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 11191257

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine?
The IUPAC name of 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine (CID 134957820) is 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine.
What is the SMILES notation for 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine?
The canonical SMILES for 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine is Cc1cccc(-c2cccc(C#Cc3cc(C#Cc4cccc(-c5cccc(C)n5)n4)cc(C#Cc4cccc(-c5cccc(C)n5)n4)c3)n2)n1.
What is the InChIKey of 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine?
The InChIKey is ZYOYCMJGHVCVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6/c1-31-10-4-16-40(46-31)43-19-7-13-37(49-43)25-22-34-28-35(23-26-38-14-8-20-44(50-38)41-17-5-11-32(2)47-41)30-36(29-34)24-27-39-15-9-21-45(51-39)42-18-6-12-33(3)48-42/h4-21,28-30H,1-3H3.
What are the key properties of 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine?
2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine has a molecular weight of 654.78 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis[2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]ethynyl]phenyl]ethynyl]-6-(6-methyl-2-pyridinyl)pyridine is sourced from PubChem (CID 134957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).