6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C61H64F2N2S2 — CID 58500491

IUPAC6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)nc45)s3)cc21
InChIInChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-35-61(36-18-16-14-12-10-8-2)48-37-41(5)23-30-46(48)47-31-29-45(38-49(47)61)50-33-34-52(67-50)54-56(63)55(62)53(51-32-24-42(6)66-51)59-60(54)65-58(44-27-21-40(4)22-28-44)57(64-59)43-25-19-39(3)20-26-43/h19-34,37-38H,7-18,35-36H2,1-6H3
InChIKeyRRBMNVDGDMPVSE-UHFFFAOYSA-N
MW927.33 g/mol
LogP19.37
Rot. Bonds19

About 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500491) has the molecular formula C61H64F2N2S2 and a molecular weight of 927.33 g/mol. Its IUPAC name is 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500491
Molecular FormulaC61H64F2N2S2
Molecular Weight927.33 g/mol
Exact Mass926.45
IUPAC Name6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)nc45)s3)cc21
InChIInChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-35-61(36-18-16-14-12-10-8-2)48-37-41(5)23-30-46(48)47-31-29-45(38-49(47)61)50-33-34-52(67-50)54-56(63)55(62)53(51-32-24-42(6)66-51)59-60(54)65-58(44-27-21-40(4)22-28-44)57(64-59)43-25-19-39(3)20-26-43/h19-34,37-38H,7-18,35-36H2,1-6H3
InChIKeyRRBMNVDGDMPVSE-UHFFFAOYSA-N
XLogP19.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.33
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500491) is 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(C)cc6)c(-c6ccc(C)cc6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is RRBMNVDGDMPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-35-61(36-18-16-14-12-10-8-2)48-37-41(5)23-30-46(48)47-31-29-45(38-49(47)61)50-33-34-52(67-50)54-56(63)55(62)53(51-32-24-42(6)66-51)59-60(54)65-58(44-27-21-40(4)22-28-44)57(64-59)43-25-19-39(3)20-26-43/h19-34,37-38H,7-18,35-36H2,1-6H3.
What are the key properties of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 927.33 g/mol, XLogP of 19.37, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).