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

C50H43F2N3S2 — CID 58500519

IUPAC2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
SMILESCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-9-28-55-42-29-31(2)10-21-38(42)39-22-16-35(30-43(39)55)44-26-27-46(57-44)41-24-23-40(45-25-11-32(3)56-45)49-50(41)54-48(34-14-19-37(52)20-15-34)47(53-49)33-12-17-36(51)18-13-33/h10-27,29-30H,4-9,28H2,1-3H3
InChIKeyABDGFCJLBLPFGO-UHFFFAOYSA-N
MW788.05 g/mol
LogP15.45
Rot. Bonds12

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

2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (PubChem CID 58500519) has the molecular formula C50H43F2N3S2 and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.

Molecular Properties

Compound Name2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
PubChem CID58500519
Molecular FormulaC50H43F2N3S2
Molecular Weight788.05 g/mol
Exact Mass787.29
IUPAC Name2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
SMILESCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-9-28-55-42-29-31(2)10-21-38(42)39-22-16-35(30-43(39)55)44-26-27-46(57-44)41-24-23-40(45-25-11-32(3)56-45)49-50(41)54-48(34-14-19-37(52)20-15-34)47(53-49)33-12-17-36(51)18-13-33/h10-27,29-30H,4-9,28H2,1-3H3
InChIKeyABDGFCJLBLPFGO-UHFFFAOYSA-N
XLogP15.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 515.45
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
2,3-Didecyl-5-(5-methylselenophen-2-yl)-8-[5-[5-[5-(trifluoromethyl)selenophen-2-yl]thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 58090514
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
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
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
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

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]-7-methyl-9-octylcarbazole?
The IUPAC name of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (CID 58500519) is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
What is the SMILES notation for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The canonical SMILES for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is CCCCCCCCn1c2cc(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]-7-methyl-9-octylcarbazole?
The InChIKey is ABDGFCJLBLPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-9-28-55-42-29-31(2)10-21-38(42)39-22-16-35(30-43(39)55)44-26-27-46(57-44)41-24-23-40(45-25-11-32(3)56-45)49-50(41)54-48(34-14-19-37(52)20-15-34)47(53-49)33-12-17-36(51)18-13-33/h10-27,29-30H,4-9,28H2,1-3H3.
What are the key properties of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole has a molecular weight of 788.05 g/mol, XLogP of 15.45, 12 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]-7-methyl-9-octylcarbazole is sourced from PubChem (CID 58500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).