2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole

C59H61F2N3S2 — CID 58500619

IUPAC2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H61F2N3S2/c1-5-7-9-11-13-15-17-46(18-16-14-12-10-8-6-2)64-51-37-39(3)19-30-47(51)48-31-25-43(38-52(48)64)53-35-36-55(66-53)50-33-32-49(54-34-20-40(4)65-54)58-59(50)63-57(42-23-28-45(61)29-24-42)56(62-58)41-21-26-44(60)27-22-41/h19-38,46H,5-18H2,1-4H3
InChIKeyCYMBVMBWAOASMD-UHFFFAOYSA-N
MW914.29 g/mol
LogP19.13
Rot. Bonds20

About 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole

2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (PubChem CID 58500619) has the molecular formula C59H61F2N3S2 and a molecular weight of 914.29 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole.

Molecular Properties

Compound Name2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
PubChem CID58500619
Molecular FormulaC59H61F2N3S2
Molecular Weight914.29 g/mol
Exact Mass913.43
IUPAC Name2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H61F2N3S2/c1-5-7-9-11-13-15-17-46(18-16-14-12-10-8-6-2)64-51-37-39(3)19-30-47(51)48-31-25-43(38-52(48)64)53-35-36-55(66-53)50-33-32-49(54-34-20-40(4)65-54)58-59(50)63-57(42-23-28-45(61)29-24-42)56(62-58)41-21-26-44(60)27-22-41/h19-38,46H,5-18H2,1-4H3
InChIKeyCYMBVMBWAOASMD-UHFFFAOYSA-N
XLogP19.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.29
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4H4Tididf
CID 139049060
2,3-Bis[5-(pyren-1-yl)thiophen-2-yl]-6,7-difluoroquinoxaline
CID 171905070
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
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
6,7-Difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500493
5-[5-[9,9-Bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500506
2,3-Bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500513
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
5-(4,5-Dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]quinoxaline
CID 58500542
6,7-Difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500552
6,7-Difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500554
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?
The IUPAC name of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (CID 58500619) is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole.
What is the SMILES notation for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?
The canonical SMILES for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole is CCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?
The InChIKey is CYMBVMBWAOASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61F2N3S2/c1-5-7-9-11-13-15-17-46(18-16-14-12-10-8-6-2)64-51-37-39(3)19-30-47(51)48-31-25-43(38-52(48)64)53-35-36-55(66-53)50-33-32-49(54-34-20-40(4)65-54)58-59(50)63-57(42-23-28-45(61)29-24-42)56(62-58)41-21-26-44(60)27-22-41/h19-38,46H,5-18H2,1-4H3.
What are the key properties of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?
2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole has a molecular weight of 914.29 g/mol, XLogP of 19.13, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole is sourced from PubChem (CID 58500619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).