2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine

C52H60N2O6 — CID 50937086

IUPAC2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine
SMILESCCCOc1cc(C#Cc2ccc(-c3nc(C)c(-c4ccc(C#Cc5cc(OCCC)c(OCCC)c(OCCC)c5)cc4)nc3C)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C52H60N2O6/c1-9-27-55-45-33-41(34-46(56-28-10-2)51(45)59-31-13-5)17-15-39-19-23-43(24-20-39)49-37(7)54-50(38(8)53-49)44-25-21-40(22-26-44)16-18-42-35-47(57-29-11-3)52(60-32-14-6)48(36-42)58-30-12-4/h19-26,33-36H,9-14,27-32H2,1-8H3
InChIKeyFSUDBOCRCQSZKS-UHFFFAOYSA-N
MW809.06 g/mol
LogP11.96
Rot. Bonds20

About 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine

2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine (PubChem CID 50937086) has the molecular formula C52H60N2O6 and a molecular weight of 809.06 g/mol. Its IUPAC name is 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine.

Molecular Properties

Compound Name2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine
PubChem CID50937086
Molecular FormulaC52H60N2O6
Molecular Weight809.06 g/mol
Exact Mass808.45
IUPAC Name2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine
SMILESCCCOc1cc(C#Cc2ccc(-c3nc(C)c(-c4ccc(C#Cc5cc(OCCC)c(OCCC)c(OCCC)c5)cc4)nc3C)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C52H60N2O6/c1-9-27-55-45-33-41(34-46(56-28-10-2)51(45)59-31-13-5)17-15-39-19-23-43(24-20-39)49-37(7)54-50(38(8)53-49)44-25-21-40(22-26-44)16-18-42-35-47(57-29-11-3)52(60-32-14-6)48(36-42)58-30-12-4/h19-26,33-36H,9-14,27-32H2,1-8H3
InChIKeyFSUDBOCRCQSZKS-UHFFFAOYSA-N
XLogP11.96
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
1,2,3,4,5-pentapropoxybenzene
CID 91365553
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
4-[2-[4-(hydrazinecarbonyl)-3-propoxyphenyl]ethynyl]-2-propoxybenzohydrazide
CID 155213251
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-propoxyaniline
CID 82152278
2-amino-N,4-dimethyl-6-(4-propoxyphenyl)pyrimidine-5-carboxamide
CID 54853581
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine?
The IUPAC name of 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine (CID 50937086) is 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine.
What is the SMILES notation for 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine?
The canonical SMILES for 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine is CCCOc1cc(C#Cc2ccc(-c3nc(C)c(-c4ccc(C#Cc5cc(OCCC)c(OCCC)c(OCCC)c5)cc4)nc3C)cc2)cc(OCCC)c1OCCC.
What is the InChIKey of 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine?
The InChIKey is FSUDBOCRCQSZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O6/c1-9-27-55-45-33-41(34-46(56-28-10-2)51(45)59-31-13-5)17-15-39-19-23-43(24-20-39)49-37(7)54-50(38(8)53-49)44-25-21-40(22-26-44)16-18-42-35-47(57-29-11-3)52(60-32-14-6)48(36-42)58-30-12-4/h19-26,33-36H,9-14,27-32H2,1-8H3.
What are the key properties of 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine?
2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine has a molecular weight of 809.06 g/mol, XLogP of 11.96, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine is sourced from PubChem (CID 50937086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).