2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole

C50H43F2N3S2 — CID 58500644

IUPAC2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
SMILESCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-15-28-55-38-29-31(2)20-23-36(38)37-24-22-35(30-39(37)55)40-26-27-42(57-40)44-46(52)45(51)43(41-25-21-32(3)56-41)49-50(44)54-48(34-18-13-10-14-19-34)47(53-49)33-16-11-9-12-17-33/h9-14,16-27,29-30H,4-8,15,28H2,1-3H3
InChIKeyIGWILEZLPAIGJV-UHFFFAOYSA-N
MW788.05 g/mol
LogP15.45
Rot. Bonds12

About 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole

2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (PubChem CID 58500644) has the molecular formula C50H43F2N3S2 and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.

Molecular Properties

Compound Name2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
PubChem CID58500644
Molecular FormulaC50H43F2N3S2
Molecular Weight788.05 g/mol
Exact Mass787.29
IUPAC Name2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
SMILESCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-15-28-55-38-29-31(2)20-23-36(38)37-24-22-35(30-39(37)55)40-26-27-42(57-40)44-46(52)45(51)43(41-25-21-32(3)56-41)49-50(44)54-48(34-18-13-10-14-19-34)47(53-49)33-16-11-9-12-17-33/h9-14,16-27,29-30H,4-8,15,28H2,1-3H3
InChIKeyIGWILEZLPAIGJV-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'}

Analyze 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The IUPAC name of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (CID 58500644) is 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
What is the SMILES notation for 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The canonical SMILES for 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The InChIKey is IGWILEZLPAIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-15-28-55-38-29-31(2)20-23-36(38)37-24-22-35(30-39(37)55)40-26-27-42(57-40)44-46(52)45(51)43(41-25-21-32(3)56-41)49-50(44)54-48(34-18-13-10-14-19-34)47(53-49)33-16-11-9-12-17-33/h9-14,16-27,29-30H,4-8,15,28H2,1-3H3.
What are the key properties of 2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
2-[5-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-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-[6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is sourced from PubChem (CID 58500644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).