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

C59H62N2O2S2 — CID 58500559

IUPAC5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-methoxyphenyl)quinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)cc3C)cc21
InChIInChI=1S/C59H62N2O2S2/c1-9-11-13-15-31-59(32-16-14-12-10-2)50-33-37(3)17-27-46(50)47-28-22-43(36-51(47)59)58-39(5)35-53(65-58)49-30-29-48(52-34-38(4)40(6)64-52)56-57(49)61-55(42-20-25-45(63-8)26-21-42)54(60-56)41-18-23-44(62-7)24-19-41/h17-30,33-36H,9-16,31-32H2,1-8H3
InChIKeyPULLRNMMNUIXNV-UHFFFAOYSA-N
MW895.29 g/mol
LogP17.55
Rot. Bonds17

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

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-methoxyphenyl)quinoxaline (PubChem CID 58500559) has the molecular formula C59H62N2O2S2 and a molecular weight of 895.29 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-methoxyphenyl)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-methoxyphenyl)quinoxaline
PubChem CID58500559
Molecular FormulaC59H62N2O2S2
Molecular Weight895.29 g/mol
Exact Mass894.43
IUPAC Name5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-methoxyphenyl)quinoxaline
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)cc3C)cc21
InChIInChI=1S/C59H62N2O2S2/c1-9-11-13-15-31-59(32-16-14-12-10-2)50-33-37(3)17-27-46(50)47-28-22-43(36-51(47)59)58-39(5)35-53(65-58)49-30-29-48(52-34-38(4)40(6)64-52)56-57(49)61-55(42-20-25-45(63-8)26-21-42)54(60-56)41-18-23-44(62-7)24-19-41/h17-30,33-36H,9-16,31-32H2,1-8H3
InChIKeyPULLRNMMNUIXNV-UHFFFAOYSA-N
XLogP17.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.29
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)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-methoxyphenyl)quinoxaline (CID 58500559) is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)quinoxaline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)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-methoxyphenyl)quinoxaline?
The InChIKey is PULLRNMMNUIXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N2O2S2/c1-9-11-13-15-31-59(32-16-14-12-10-2)50-33-37(3)17-27-46(50)47-28-22-43(36-51(47)59)58-39(5)35-53(65-58)49-30-29-48(52-34-38(4)40(6)64-52)56-57(49)61-55(42-20-25-45(63-8)26-21-42)54(60-56)41-18-23-44(62-7)24-19-41/h17-30,33-36H,9-16,31-32H2,1-8H3.
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-methoxyphenyl)quinoxaline?
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-methylthiophen-2-yl]-8-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-methoxyphenyl)quinoxaline has a molecular weight of 895.29 g/mol, XLogP of 17.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)quinoxaline is sourced from PubChem (CID 58500559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).