2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C65H64N4S2 — CID 58500599

IUPAC2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cncc7ccccc67)c(-c6cncc7ccccc67)nc45)s3)cc21
InChIInChI=1S/C65H64N4S2/c1-5-7-9-11-13-19-35-65(36-20-14-12-10-8-6-2)56-37-43(3)25-28-50(56)51-29-27-45(38-57(51)65)58-33-34-60(71-58)53-31-30-52(59-32-26-44(4)70-59)61-62(53)69-64(55-42-67-40-47-22-16-18-24-49(47)55)63(68-61)54-41-66-39-46-21-15-17-23-48(46)54/h15-18,21-34,37-42H,5-14,19-20,35-36H2,1-4H3
InChIKeyIKVOWRLGCHUTBR-UHFFFAOYSA-N
MW965.39 g/mol
LogP19.57
Rot. Bonds19

About 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500599) has the molecular formula C65H64N4S2 and a molecular weight of 965.39 g/mol. Its IUPAC name is 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500599
Molecular FormulaC65H64N4S2
Molecular Weight965.39 g/mol
Exact Mass964.46
IUPAC Name2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cncc7ccccc67)c(-c6cncc7ccccc67)nc45)s3)cc21
InChIInChI=1S/C65H64N4S2/c1-5-7-9-11-13-19-35-65(36-20-14-12-10-8-6-2)56-37-43(3)25-28-50(56)51-29-27-45(38-57(51)65)58-33-34-60(71-58)53-31-30-52(59-32-26-44(4)70-59)61-62(53)69-64(55-42-67-40-47-22-16-18-24-49(47)55)63(68-61)54-41-66-39-46-21-15-17-23-48(46)54/h15-18,21-34,37-42H,5-14,19-20,35-36H2,1-4H3
InChIKeyIKVOWRLGCHUTBR-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 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500599) is 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6cncc7ccccc67)c(-c6cncc7ccccc67)nc45)s3)cc21.
What is the InChIKey of 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is IKVOWRLGCHUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64N4S2/c1-5-7-9-11-13-19-35-65(36-20-14-12-10-8-6-2)56-37-43(3)25-28-50(56)51-29-27-45(38-57(51)65)58-33-34-60(71-58)53-31-30-52(59-32-26-44(4)70-59)61-62(53)69-64(55-42-67-40-47-22-16-18-24-49(47)55)63(68-61)54-41-66-39-46-21-15-17-23-48(46)54/h15-18,21-34,37-42H,5-14,19-20,35-36H2,1-4H3.
What are the key properties of 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-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 2,3-di(isoquinolin-4-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).