2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine

C47H59F2N3S2 — CID 58090534

IUPAC2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine
SMILESCCCCCCCCCCc1nc2c(C3=CC=CC(F)C3)cnc(-c3ccc(-c4ccc(C5=CC=CC(F)C5)s4)s3)c2nc1CCCCCCCCCC
InChIInChI=1S/C47H59F2N3S2/c1-3-5-7-9-11-13-15-17-25-39-40(26-18-16-14-12-10-8-6-4-2)52-47-45(51-39)38(34-21-19-23-36(48)31-34)33-50-46(47)44-30-29-43(54-44)42-28-27-41(53-42)35-22-20-24-37(49)32-35/h19-24,27-30,33,36-37H,3-18,25-26,31-32H2,1-2H3
InChIKeyUIPKFLJIJOWUKA-UHFFFAOYSA-N
MW768.14 g/mol
LogP15.21
Rot. Bonds22

About 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine

2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine (PubChem CID 58090534) has the molecular formula C47H59F2N3S2 and a molecular weight of 768.14 g/mol. Its IUPAC name is 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine
PubChem CID58090534
Molecular FormulaC47H59F2N3S2
Molecular Weight768.14 g/mol
Exact Mass767.41
IUPAC Name2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine
SMILESCCCCCCCCCCc1nc2c(C3=CC=CC(F)C3)cnc(-c3ccc(-c4ccc(C5=CC=CC(F)C5)s4)s3)c2nc1CCCCCCCCCC
InChIInChI=1S/C47H59F2N3S2/c1-3-5-7-9-11-13-15-17-25-39-40(26-18-16-14-12-10-8-6-4-2)52-47-45(51-39)38(34-21-19-23-36(48)31-34)33-50-46(47)44-30-29-43(54-44)42-28-27-41(53-42)35-22-20-24-37(49)32-35/h19-24,27-30,33,36-37H,3-18,25-26,31-32H2,1-2H3
InChIKeyUIPKFLJIJOWUKA-UHFFFAOYSA-N
XLogP15.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.14
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine?
The IUPAC name of 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine (CID 58090534) is 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine.
What is the SMILES notation for 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine?
The canonical SMILES for 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine is CCCCCCCCCCc1nc2c(C3=CC=CC(F)C3)cnc(-c3ccc(-c4ccc(C5=CC=CC(F)C5)s4)s3)c2nc1CCCCCCCCCC.
What is the InChIKey of 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine?
The InChIKey is UIPKFLJIJOWUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F2N3S2/c1-3-5-7-9-11-13-15-17-25-39-40(26-18-16-14-12-10-8-6-4-2)52-47-45(51-39)38(34-21-19-23-36(48)31-34)33-50-46(47)44-30-29-43(54-44)42-28-27-41(53-42)35-22-20-24-37(49)32-35/h19-24,27-30,33,36-37H,3-18,25-26,31-32H2,1-2H3.
What are the key properties of 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine?
2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine has a molecular weight of 768.14 g/mol, XLogP of 15.21, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine is sourced from PubChem (CID 58090534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).