4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine

C50H46N6S — CID 102373835

IUPAC4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCc1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)sc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C50H46N6S/c1-2-3-4-5-6-7-8-9-10-11-20-40-37-41(27-25-38-33-46(42-21-12-16-29-51-42)55-47(34-38)43-22-13-17-30-52-43)57-50(40)28-26-39-35-48(44-23-14-18-31-53-44)56-49(36-39)45-24-15-19-32-54-45/h12-19,21-24,29-37H,2-11,20H2,1H3
InChIKeyGUGIAXLLEWRLIP-UHFFFAOYSA-N
MW763.03 g/mol
LogP12.05
Rot. Bonds15

About 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine

4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102373835) has the molecular formula C50H46N6S and a molecular weight of 763.03 g/mol. Its IUPAC name is 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
PubChem CID102373835
Molecular FormulaC50H46N6S
Molecular Weight763.03 g/mol
Exact Mass762.35
IUPAC Name4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
SMILESCCCCCCCCCCCCc1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)sc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C50H46N6S/c1-2-3-4-5-6-7-8-9-10-11-20-40-37-41(27-25-38-33-46(42-21-12-16-29-51-42)55-47(34-38)43-22-13-17-30-52-43)57-50(40)28-26-39-35-48(44-23-14-18-31-53-44)56-49(36-39)45-24-15-19-32-54-45/h12-19,21-24,29-37H,2-11,20H2,1H3
InChIKeyGUGIAXLLEWRLIP-UHFFFAOYSA-N
XLogP12.05
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.03
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-[3,4-dibutyl-5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]thiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 11029686
2-(2-octylphenyl)pyridine
CID 15643012
2-pyridin-2-yl-3-tetradecylpyridine
CID 69057571
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
2-(5-tridecylthiophen-2-yl)pyridine
CID 24787944
N,N-bis(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine
CID 132546422
2,6-dipyridin-2-yl-4-[4-[2,4,5-tris[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6-dihexoxyphenyl]phenyl]pyridine
CID 102454997
3,4-di(nonadecyl)-2-pyridin-2-ylpyridine
CID 164513177
4-[2-(4-methylphenyl)ethynyl]-2-phenyl-6-pyridin-2-ylpyridine
CID 24750510
6-[5-(2,6-dipyridin-2-yl-4-pyridinyl)-2-[5-[5-[5-(2,6-dipyridin-2-yl-4-pyridinyl)-3-(6-triethylphosphaniumylhexyl)thiophen-2-yl]-3-(6-triethylphosphaniumylhexyl)thiophen-2-yl]-4-(6-triethylphosphaniumylhexyl)thiophen-2-yl]thiophen-3-yl]hexyl-triethylphosphanium
CID 132562013
4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102087880

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine (CID 102373835) is 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine is CCCCCCCCCCCCc1cc(C#Cc2cc(-c3ccccn3)nc(-c3ccccn3)c2)sc1C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1.
What is the InChIKey of 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is GUGIAXLLEWRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N6S/c1-2-3-4-5-6-7-8-9-10-11-20-40-37-41(27-25-38-33-46(42-21-12-16-29-51-42)55-47(34-38)43-22-13-17-30-52-43)57-50(40)28-26-39-35-48(44-23-14-18-31-53-44)56-49(36-39)45-24-15-19-32-54-45/h12-19,21-24,29-37H,2-11,20H2,1H3.
What are the key properties of 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine?
4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 763.03 g/mol, XLogP of 12.05, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-3-dodecylthiophen-2-yl]ethynyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102373835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).