7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline

C61H63F3N2S2 — CID 58500504

IUPAC7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(C(F)(F)F)c(C)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C61H63F3N2S2/c1-6-8-10-12-14-22-36-60(37-23-15-13-11-9-7-2)48-38-40(3)28-31-46(48)47-32-30-45(39-49(47)60)50-34-35-52(68-50)54-55(61(62,63)64)42(5)53(51-33-29-41(4)67-51)58-59(54)66-57(44-26-20-17-21-27-44)56(65-58)43-24-18-16-19-25-43/h16-21,24-35,38-39H,6-15,22-23,36-37H2,1-5H3
InChIKeyPJFSHDJTJPEIHM-UHFFFAOYSA-N
MW945.32 g/mol
LogP19.80
Rot. Bonds19

About 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline

7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline (PubChem CID 58500504) has the molecular formula C61H63F3N2S2 and a molecular weight of 945.32 g/mol. Its IUPAC name is 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
PubChem CID58500504
Molecular FormulaC61H63F3N2S2
Molecular Weight945.32 g/mol
Exact Mass944.44
IUPAC Name7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(C(F)(F)F)c(C)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C61H63F3N2S2/c1-6-8-10-12-14-22-36-60(37-23-15-13-11-9-7-2)48-38-40(3)28-31-46(48)47-32-30-45(39-49(47)60)50-34-35-52(68-50)54-55(61(62,63)64)42(5)53(51-33-29-41(4)67-51)58-59(54)66-57(44-26-20-17-21-27-44)56(65-58)43-24-18-16-19-25-43/h16-21,24-35,38-39H,6-15,22-23,36-37H2,1-5H3
InChIKeyPJFSHDJTJPEIHM-UHFFFAOYSA-N
XLogP19.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline?
The IUPAC name of 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline (CID 58500504) is 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline?
The canonical SMILES for 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(C(F)(F)F)c(C)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline?
The InChIKey is PJFSHDJTJPEIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63F3N2S2/c1-6-8-10-12-14-22-36-60(37-23-15-13-11-9-7-2)48-38-40(3)28-31-46(48)47-32-30-45(39-49(47)60)50-34-35-52(68-50)54-55(61(62,63)64)42(5)53(51-33-29-41(4)67-51)58-59(54)66-57(44-26-20-17-21-27-44)56(65-58)43-24-18-16-19-25-43/h16-21,24-35,38-39H,6-15,22-23,36-37H2,1-5H3.
What are the key properties of 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline?
7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline has a molecular weight of 945.32 g/mol, XLogP of 19.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 58500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).