5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C67H76F2N2S2 — CID 58500618

IUPAC5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C67H76F2N2S2/c1-5-7-9-11-13-15-17-19-21-23-43-67(44-24-22-20-18-16-14-12-10-8-6-2)58-45-47(3)25-36-54(58)55-37-31-51(46-59(55)67)60-41-42-62(73-60)57-39-38-56(61-40-26-48(4)72-61)65-66(57)71-64(50-29-34-53(69)35-30-50)63(70-65)49-27-32-52(68)33-28-49/h25-42,45-46H,5-24,43-44H2,1-4H3
InChIKeyVDZBQLIRXZJIID-UHFFFAOYSA-N
MW1011.49 g/mol
LogP21.87
Rot. Bonds27

About 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500618) has the molecular formula C67H76F2N2S2 and a molecular weight of 1011.49 g/mol. Its IUPAC name is 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500618
Molecular FormulaC67H76F2N2S2
Molecular Weight1011.49 g/mol
Exact Mass1010.54
IUPAC Name5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C67H76F2N2S2/c1-5-7-9-11-13-15-17-19-21-23-43-67(44-24-22-20-18-16-14-12-10-8-6-2)58-45-47(3)25-36-54(58)55-37-31-51(46-59(55)67)60-41-42-62(73-60)57-39-38-56(61-40-26-48(4)72-61)65-66(57)71-64(50-29-34-53(69)35-30-50)63(70-65)49-27-32-52(68)33-28-49/h25-42,45-46H,5-24,43-44H2,1-4H3
InChIKeyVDZBQLIRXZJIID-UHFFFAOYSA-N
XLogP21.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.49
LogP ≤ 521.87
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 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500618) is 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is VDZBQLIRXZJIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76F2N2S2/c1-5-7-9-11-13-15-17-19-21-23-43-67(44-24-22-20-18-16-14-12-10-8-6-2)58-45-47(3)25-36-54(58)55-37-31-51(46-59(55)67)60-41-42-62(73-60)57-39-38-56(61-40-26-48(4)72-61)65-66(57)71-64(50-29-34-53(69)35-30-50)63(70-65)49-27-32-52(68)33-28-49/h25-42,45-46H,5-24,43-44H2,1-4H3.
What are the key properties of 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 1011.49 g/mol, XLogP of 21.87, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-didodecyl-7-methylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).