5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline

C57H74N2S2 — CID 58500683

IUPAC5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(CCCCC)c(CCCCC)nc45)s3)cc21
InChIInChI=1S/C57H74N2S2/c1-7-11-15-17-19-23-37-57(38-24-20-18-16-12-8-2)48-39-41(5)27-30-44(48)45-31-29-43(40-49(45)57)52-35-36-54(61-52)47-33-32-46(53-34-28-42(6)60-53)55-56(47)59-51(26-22-14-10-4)50(58-55)25-21-13-9-3/h27-36,39-40H,7-26,37-38H2,1-6H3
InChIKeyPDDNCAGPLVEFEF-UHFFFAOYSA-N
MW851.37 g/mol
LogP18.60
Rot. Bonds25

About 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline (PubChem CID 58500683) has the molecular formula C57H74N2S2 and a molecular weight of 851.37 g/mol. Its IUPAC name is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline.

Molecular Properties

Compound Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
PubChem CID58500683
Molecular FormulaC57H74N2S2
Molecular Weight851.37 g/mol
Exact Mass850.53
IUPAC Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(CCCCC)c(CCCCC)nc45)s3)cc21
InChIInChI=1S/C57H74N2S2/c1-7-11-15-17-19-23-37-57(38-24-20-18-16-12-8-2)48-39-41(5)27-30-44(48)45-31-29-43(40-49(45)57)52-35-36-54(61-52)47-33-32-46(53-34-28-42(6)60-53)55-56(47)59-51(26-22-14-10-4)50(58-55)25-21-13-9-3/h27-36,39-40H,7-26,37-38H2,1-6H3
InChIKeyPDDNCAGPLVEFEF-UHFFFAOYSA-N
XLogP18.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.37
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline?
The IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline (CID 58500683) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline.
What is the SMILES notation for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline?
The canonical SMILES for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(CCCCC)c(CCCCC)nc45)s3)cc21.
What is the InChIKey of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline?
The InChIKey is PDDNCAGPLVEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N2S2/c1-7-11-15-17-19-23-37-57(38-24-20-18-16-12-8-2)48-39-41(5)27-30-44(48)45-31-29-43(40-49(45)57)52-35-36-54(61-52)47-33-32-46(53-34-28-42(6)60-53)55-56(47)59-51(26-22-14-10-4)50(58-55)25-21-13-9-3/h27-36,39-40H,7-26,37-38H2,1-6H3.
What are the key properties of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline?
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline has a molecular weight of 851.37 g/mol, XLogP of 18.60, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline is sourced from PubChem (CID 58500683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).