5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline

C57H60N4S2 — CID 58500577

IUPAC5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccncc6)c(-c6ccncc6)nc45)s3)cc21
InChIInChI=1S/C57H60N4S2/c1-5-7-9-11-13-15-31-57(32-16-14-12-10-8-6-2)48-37-39(3)17-20-44(48)45-21-19-43(38-49(45)57)50-25-26-52(63-50)47-23-22-46(51-24-18-40(4)62-51)55-56(47)61-54(42-29-35-59-36-30-42)53(60-55)41-27-33-58-34-28-41/h17-30,33-38H,5-16,31-32H2,1-4H3
InChIKeyNIAJGQYAIJJOBY-UHFFFAOYSA-N
MW865.27 g/mol
LogP17.26
Rot. Bonds19

About 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline (PubChem CID 58500577) has the molecular formula C57H60N4S2 and a molecular weight of 865.27 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-dipyridin-4-ylquinoxaline.

Molecular Properties

Compound Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline
PubChem CID58500577
Molecular FormulaC57H60N4S2
Molecular Weight865.27 g/mol
Exact Mass864.43
IUPAC Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccncc6)c(-c6ccncc6)nc45)s3)cc21
InChIInChI=1S/C57H60N4S2/c1-5-7-9-11-13-15-31-57(32-16-14-12-10-8-6-2)48-37-39(3)17-20-44(48)45-21-19-43(38-49(45)57)50-25-26-52(63-50)47-23-22-46(51-24-18-40(4)62-51)55-56(47)61-54(42-29-35-59-36-30-42)53(60-55)41-27-33-58-34-28-41/h17-30,33-38H,5-16,31-32H2,1-4H3
InChIKeyNIAJGQYAIJJOBY-UHFFFAOYSA-N
XLogP17.26
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.27
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dipyridin-4-ylquinoxaline?
The IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline (CID 58500577) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline.
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-dipyridin-4-ylquinoxaline?
The canonical SMILES for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccncc6)c(-c6ccncc6)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-dipyridin-4-ylquinoxaline?
The InChIKey is NIAJGQYAIJJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4S2/c1-5-7-9-11-13-15-31-57(32-16-14-12-10-8-6-2)48-37-39(3)17-20-44(48)45-21-19-43(38-49(45)57)50-25-26-52(63-50)47-23-22-46(51-24-18-40(4)62-51)55-56(47)61-54(42-29-35-59-36-30-42)53(60-55)41-27-33-58-34-28-41/h17-30,33-38H,5-16,31-32H2,1-4H3.
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-dipyridin-4-ylquinoxaline?
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipyridin-4-ylquinoxaline has a molecular weight of 865.27 g/mol, XLogP of 17.26, 19 rotatable bonds, 0 hydrogen bond donors, and 6 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-dipyridin-4-ylquinoxaline is sourced from PubChem (CID 58500577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).