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

C65H64N4S2 — CID 58500521

IUPAC5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-5-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7ncccc67)c(-c6cccc7ncccc67)nc45)s3)cc21
InChIInChI=1S/C65H64N4S2/c1-5-7-9-11-13-15-37-65(38-16-14-12-10-8-6-2)54-41-43(3)27-30-46(54)47-31-29-45(42-55(47)65)58-35-36-60(71-58)53-33-32-52(59-34-28-44(4)70-59)63-64(53)69-62(51-22-18-26-57-49(51)24-20-40-67-57)61(68-63)50-21-17-25-56-48(50)23-19-39-66-56/h17-36,39-42H,5-16,37-38H2,1-4H3
InChIKeyCCJLIMACAJZQLK-UHFFFAOYSA-N
MW965.39 g/mol
LogP19.57
Rot. Bonds19

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

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-5-yl)quinoxaline (PubChem CID 58500521) has the molecular formula C65H64N4S2 and a molecular weight of 965.39 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(quinolin-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(quinolin-5-yl)quinoxaline
PubChem CID58500521
Molecular FormulaC65H64N4S2
Molecular Weight965.39 g/mol
Exact Mass964.46
IUPAC Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-5-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7ncccc67)c(-c6cccc7ncccc67)nc45)s3)cc21
InChIInChI=1S/C65H64N4S2/c1-5-7-9-11-13-15-37-65(38-16-14-12-10-8-6-2)54-41-43(3)27-30-46(54)47-31-29-45(42-55(47)65)58-35-36-60(71-58)53-33-32-52(59-34-28-44(4)70-59)63-64(53)69-62(51-22-18-26-57-49(51)24-20-40-67-57)61(68-63)50-21-17-25-56-48(50)23-19-39-66-56/h17-36,39-42H,5-16,37-38H2,1-4H3
InChIKeyCCJLIMACAJZQLK-UHFFFAOYSA-N
XLogP19.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.39
LogP ≤ 519.57
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-di(quinolin-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(quinolin-5-yl)quinoxaline (CID 58500521) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-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(quinolin-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(quinolin-5-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cccc7ncccc67)c(-c6cccc7ncccc67)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(quinolin-5-yl)quinoxaline?
The InChIKey is CCJLIMACAJZQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64N4S2/c1-5-7-9-11-13-15-37-65(38-16-14-12-10-8-6-2)54-41-43(3)27-30-46(54)47-31-29-45(42-55(47)65)58-35-36-60(71-58)53-33-32-52(59-34-28-44(4)70-59)63-64(53)69-62(51-22-18-26-57-49(51)24-20-40-67-57)61(68-63)50-21-17-25-56-48(50)23-19-39-66-56/h17-36,39-42H,5-16,37-38H2,1-4H3.
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(quinolin-5-yl)quinoxaline?
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-di(quinolin-5-yl)quinoxaline has a molecular weight of 965.39 g/mol, XLogP of 19.57, 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-di(quinolin-5-yl)quinoxaline is sourced from PubChem (CID 58500521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).