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

C57H56F2N2S2 — CID 58500567

IUPAC5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21
InChIInChI=1S/C57H56F2N2S2/c1-7-9-11-13-29-57(30-14-12-10-8-2)48-31-35(3)15-25-44(48)45-26-20-41(34-49(45)57)56-37(5)33-51(63-56)47-28-27-46(50-32-36(4)38(6)62-50)54-55(47)61-53(40-18-23-43(59)24-19-40)52(60-54)39-16-21-42(58)22-17-39/h15-28,31-34H,7-14,29-30H2,1-6H3
InChIKeyZTUXERGFLPUZAN-UHFFFAOYSA-N
MW871.22 g/mol
LogP17.81
Rot. Bonds15

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

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline (PubChem CID 58500567) has the molecular formula C57H56F2N2S2 and a molecular weight of 871.22 g/mol. Its IUPAC name is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline.

Molecular Properties

Compound Name5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline
PubChem CID58500567
Molecular FormulaC57H56F2N2S2
Molecular Weight871.22 g/mol
Exact Mass870.39
IUPAC Name5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21
InChIInChI=1S/C57H56F2N2S2/c1-7-9-11-13-29-57(30-14-12-10-8-2)48-31-35(3)15-25-44(48)45-26-20-41(34-49(45)57)56-37(5)33-51(63-56)47-28-27-46(50-32-36(4)38(6)62-50)54-55(47)61-53(40-18-23-43(59)24-19-40)52(60-54)39-16-21-42(58)22-17-39/h15-28,31-34H,7-14,29-30H2,1-6H3
InChIKeyZTUXERGFLPUZAN-UHFFFAOYSA-N
XLogP17.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 517.81
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-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline?
The IUPAC name of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline (CID 58500567) is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline.
What is the SMILES notation for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline?
The canonical SMILES for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21.
What is the InChIKey of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline?
The InChIKey is ZTUXERGFLPUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56F2N2S2/c1-7-9-11-13-29-57(30-14-12-10-8-2)48-31-35(3)15-25-44(48)45-26-20-41(34-49(45)57)56-37(5)33-51(63-56)47-28-27-46(50-32-36(4)38(6)62-50)54-55(47)61-53(40-18-23-43(59)24-19-40)52(60-54)39-16-21-42(58)22-17-39/h15-28,31-34H,7-14,29-30H2,1-6H3.
What are the key properties of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline?
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline has a molecular weight of 871.22 g/mol, XLogP of 17.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline is sourced from PubChem (CID 58500567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).