2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine

C104H160N6O6 — CID 101334585

IUPAC2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
SMILESCCCCCCCCCCCCOc1cc(C#Cc2cnc(C#Cc3cnc(C#Cc4cnc(C#Cc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)cn3)cn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C104H160N6O6/c1-7-13-19-25-31-37-43-49-55-61-75-111-99-81-91(82-100(112-76-62-56-50-44-38-32-26-20-14-8-2)103(99)115-79-65-59-53-47-41-35-29-23-17-11-5)67-69-93-85-107-95(87-105-93)71-73-97-89-110-98(90-109-97)74-72-96-88-106-94(86-108-96)70-68-92-83-101(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)114-78-64-58-52-46-40-34-28-22-16-10-4/h81-90H,7-66,75-80H2,1-6H3
InChIKeyGHBSWNBXHPHNKN-UHFFFAOYSA-N
MW1590.46 g/mol
LogP29.45
Rot. Bonds72

About 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine

2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine (PubChem CID 101334585) has the molecular formula C104H160N6O6 and a molecular weight of 1590.46 g/mol. Its IUPAC name is 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine.

Molecular Properties

Compound Name2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
PubChem CID101334585
Molecular FormulaC104H160N6O6
Molecular Weight1590.46 g/mol
Exact Mass1589.24
IUPAC Name2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
SMILESCCCCCCCCCCCCOc1cc(C#Cc2cnc(C#Cc3cnc(C#Cc4cnc(C#Cc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)cn3)cn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C104H160N6O6/c1-7-13-19-25-31-37-43-49-55-61-75-111-99-81-91(82-100(112-76-62-56-50-44-38-32-26-20-14-8-2)103(99)115-79-65-59-53-47-41-35-29-23-17-11-5)67-69-93-85-107-95(87-105-93)71-73-97-89-110-98(90-109-97)74-72-96-88-106-94(86-108-96)70-68-92-83-101(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)114-78-64-58-52-46-40-34-28-22-16-10-4/h81-90H,7-66,75-80H2,1-6H3
InChIKeyGHBSWNBXHPHNKN-UHFFFAOYSA-N
XLogP29.45
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.46
LogP ≤ 529.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine?
The IUPAC name of 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine (CID 101334585) is 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine.
What is the SMILES notation for 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine?
The canonical SMILES for 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine is CCCCCCCCCCCCOc1cc(C#Cc2cnc(C#Cc3cnc(C#Cc4cnc(C#Cc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)cn3)cn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine?
The InChIKey is GHBSWNBXHPHNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H160N6O6/c1-7-13-19-25-31-37-43-49-55-61-75-111-99-81-91(82-100(112-76-62-56-50-44-38-32-26-20-14-8-2)103(99)115-79-65-59-53-47-41-35-29-23-17-11-5)67-69-93-85-107-95(87-105-93)71-73-97-89-110-98(90-109-97)74-72-96-88-106-94(86-108-96)70-68-92-83-101(113-77-63-57-51-45-39-33-27-21-15-9-3)104(116-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)114-78-64-58-52-46-40-34-28-22-16-10-4/h81-90H,7-66,75-80H2,1-6H3.
What are the key properties of 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine?
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine has a molecular weight of 1590.46 g/mol, XLogP of 29.45, 72 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine is sourced from PubChem (CID 101334585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).