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'}

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