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

C63H62N6S2 — CID 58500557

IUPAC5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7nccnc67)c(-c6cccc7nccnc67)nc45)s3)cc21
InChIInChI=1S/C63H62N6S2/c1-5-7-9-11-13-15-33-63(34-16-14-12-10-8-6-2)50-39-41(3)23-26-44(50)45-27-25-43(40-51(45)63)54-31-32-56(71-54)47-29-28-46(55-30-24-42(4)70-55)59-60(47)69-62(49-20-18-22-53-58(49)67-38-36-65-53)61(68-59)48-19-17-21-52-57(48)66-37-35-64-52/h17-32,35-40H,5-16,33-34H2,1-4H3
InChIKeyIDSWUSLJELANME-UHFFFAOYSA-N
MW967.36 g/mol
LogP18.36
Rot. Bonds19

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

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline (PubChem CID 58500557) has the molecular formula C63H62N6S2 and a molecular weight of 967.36 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-di(quinoxalin-5-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline
PubChem CID58500557
Molecular FormulaC63H62N6S2
Molecular Weight967.36 g/mol
Exact Mass966.45
IUPAC Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7nccnc67)c(-c6cccc7nccnc67)nc45)s3)cc21
InChIInChI=1S/C63H62N6S2/c1-5-7-9-11-13-15-33-63(34-16-14-12-10-8-6-2)50-39-41(3)23-26-44(50)45-27-25-43(40-51(45)63)54-31-32-56(71-54)47-29-28-46(55-30-24-42(4)70-55)59-60(47)69-62(49-20-18-22-53-58(49)67-38-36-65-53)61(68-59)48-19-17-21-52-57(48)66-37-35-64-52/h17-32,35-40H,5-16,33-34H2,1-4H3
InChIKeyIDSWUSLJELANME-UHFFFAOYSA-N
XLogP18.36
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.36
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-di(quinoxalin-5-yl)quinoxaline?
The IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline (CID 58500557) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline.
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-di(quinoxalin-5-yl)quinoxaline?
The canonical SMILES for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7nccnc67)c(-c6cccc7nccnc67)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-di(quinoxalin-5-yl)quinoxaline?
The InChIKey is IDSWUSLJELANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62N6S2/c1-5-7-9-11-13-15-33-63(34-16-14-12-10-8-6-2)50-39-41(3)23-26-44(50)45-27-25-43(40-51(45)63)54-31-32-56(71-54)47-29-28-46(55-30-24-42(4)70-55)59-60(47)69-62(49-20-18-22-53-58(49)67-38-36-65-53)61(68-59)48-19-17-21-52-57(48)66-37-35-64-52/h17-32,35-40H,5-16,33-34H2,1-4H3.
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-di(quinoxalin-5-yl)quinoxaline?
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinoxalin-5-yl)quinoxaline has a molecular weight of 967.36 g/mol, XLogP of 18.36, 19 rotatable bonds, 0 hydrogen bond donors, and 8 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-di(quinoxalin-5-yl)quinoxaline is sourced from PubChem (CID 58500557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).