4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C50H54F4N4S2 — CID 134531204

IUPAC4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(C(F)(F)F)c(C)nc34)s2)cc1
InChIInChI=1S/C50H54F4N4S2/c1-6-10-12-14-32(8-3)28-34-16-19-37(20-17-34)41-26-27-42(59-41)44-46-45(56-49(31(5)55-46)50(52,53)54)43(47-48(44)58-60-57-47)38-23-21-36(22-24-38)39-25-18-35(30-40(39)51)29-33(9-4)15-13-11-7-2/h16-27,30,32-33H,6-15,28-29H2,1-5H3
InChIKeyBFTUZCHDGJIWQF-UHFFFAOYSA-N
MW851.14 g/mol
LogP16.13
Rot. Bonds18

About 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531204) has the molecular formula C50H54F4N4S2 and a molecular weight of 851.14 g/mol. Its IUPAC name is 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134531204
Molecular FormulaC50H54F4N4S2
Molecular Weight851.14 g/mol
Exact Mass850.37
IUPAC Name4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(C(F)(F)F)c(C)nc34)s2)cc1
InChIInChI=1S/C50H54F4N4S2/c1-6-10-12-14-32(8-3)28-34-16-19-37(20-17-34)41-26-27-42(59-41)44-46-45(56-49(31(5)55-46)50(52,53)54)43(47-48(44)58-60-57-47)38-23-21-36(22-24-38)39-25-18-35(30-40(39)51)29-33(9-4)15-13-11-7-2/h16-27,30,32-33H,6-15,28-29H2,1-5H3
InChIKeyBFTUZCHDGJIWQF-UHFFFAOYSA-N
XLogP16.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 516.13
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 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531204) is 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(C(F)(F)F)c(C)nc34)s2)cc1.
What is the InChIKey of 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is BFTUZCHDGJIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F4N4S2/c1-6-10-12-14-32(8-3)28-34-16-19-37(20-17-34)41-26-27-42(59-41)44-46-45(56-49(31(5)55-46)50(52,53)54)43(47-48(44)58-60-57-47)38-23-21-36(22-24-38)39-25-18-35(30-40(39)51)29-33(9-4)15-13-11-7-2/h16-27,30,32-33H,6-15,28-29H2,1-5H3.
What are the key properties of 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 851.14 g/mol, XLogP of 16.13, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-9-[5-[4-(2-ethylheptyl)phenyl]thiophen-2-yl]-7-methyl-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).