5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline

C80H98N2 — CID 20779706

IUPAC5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C80H98N2/c1-7-11-15-19-23-33-51-79(52-34-24-20-16-12-8-2)71-55-59(5)41-45-67(71)69-47-43-63(57-73(69)79)65-49-50-66(78-77(65)81-75(61-37-29-27-30-38-61)76(82-78)62-39-31-28-32-40-62)64-44-48-70-68-46-42-60(6)56-72(68)80(74(70)58-64,53-35-25-21-17-13-9-3)54-36-26-22-18-14-10-4/h27-32,37-50,55-58H,7-26,33-36,51-54H2,1-6H3
InChIKeyGYFARLCOPCEPGP-UHFFFAOYSA-N
MW1087.68 g/mol
LogP24.45
Rot. Bonds32

About 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline

5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline (PubChem CID 20779706) has the molecular formula C80H98N2 and a molecular weight of 1087.68 g/mol. Its IUPAC name is 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline
PubChem CID20779706
Molecular FormulaC80H98N2
Molecular Weight1087.68 g/mol
Exact Mass1086.77
IUPAC Name5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc21
InChIInChI=1S/C80H98N2/c1-7-11-15-19-23-33-51-79(52-34-24-20-16-12-8-2)71-55-59(5)41-45-67(71)69-47-43-63(57-73(69)79)65-49-50-66(78-77(65)81-75(61-37-29-27-30-38-61)76(82-78)62-39-31-28-32-40-62)64-44-48-70-68-46-42-60(6)56-72(68)80(74(70)58-64,53-35-25-21-17-13-9-3)54-36-26-22-18-14-10-4/h27-32,37-50,55-58H,7-26,33-36,51-54H2,1-6H3
InChIKeyGYFARLCOPCEPGP-UHFFFAOYSA-N
XLogP24.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.68
LogP ≤ 524.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline (CID 20779706) is 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc21.
What is the InChIKey of 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is GYFARLCOPCEPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H98N2/c1-7-11-15-19-23-33-51-79(52-34-24-20-16-12-8-2)71-55-59(5)41-45-67(71)69-47-43-63(57-73(69)79)65-49-50-66(78-77(65)81-75(61-37-29-27-30-38-61)76(82-78)62-39-31-28-32-40-62)64-44-48-70-68-46-42-60(6)56-72(68)80(74(70)58-64,53-35-25-21-17-13-9-3)54-36-26-22-18-14-10-4/h27-32,37-50,55-58H,7-26,33-36,51-54H2,1-6H3.
What are the key properties of 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline?
5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 1087.68 g/mol, XLogP of 24.45, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(7-methyl-9,9-dioctylfluoren-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 20779706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).