8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione

C32H28F2O2S4 — CID 90394612

IUPAC8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione
SMILESCCCCCCc1c(F)sc2c1sc1c3cc4c(=O)c5c6sc(F)c(CCCCCC)c6sc5c4cc3c(=O)c21
InChIInChI=1S/C32H28F2O2S4/c1-3-5-7-9-11-15-27-29(39-31(15)33)21-23(35)17-14-20-18(13-19(17)25(21)37-27)24(36)22-26(20)38-28-16(12-10-8-6-4-2)32(34)40-30(22)28/h13-14H,3-12H2,1-2H3
InChIKeyCREVANHUHCNORL-UHFFFAOYSA-N
MW610.84 g/mol
LogP10.97
Rot. Bonds10

About 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione

8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione (PubChem CID 90394612) has the molecular formula C32H28F2O2S4 and a molecular weight of 610.84 g/mol. Its IUPAC name is 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione.

Molecular Properties

Compound Name8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione
PubChem CID90394612
Molecular FormulaC32H28F2O2S4
Molecular Weight610.84 g/mol
Exact Mass610.09
IUPAC Name8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione
SMILESCCCCCCc1c(F)sc2c1sc1c3cc4c(=O)c5c6sc(F)c(CCCCCC)c6sc5c4cc3c(=O)c21
InChIInChI=1S/C32H28F2O2S4/c1-3-5-7-9-11-15-27-29(39-31(15)33)21-23(35)17-14-20-18(13-19(17)25(21)37-27)24(36)22-26(20)38-28-16(12-10-8-6-4-2)32(34)40-30(22)28/h13-14H,3-12H2,1-2H3
InChIKeyCREVANHUHCNORL-UHFFFAOYSA-N
XLogP10.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione 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 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione?
The IUPAC name of 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione (CID 90394612) is 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione.
What is the SMILES notation for 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione?
The canonical SMILES for 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione is CCCCCCc1c(F)sc2c1sc1c3cc4c(=O)c5c6sc(F)c(CCCCCC)c6sc5c4cc3c(=O)c21.
What is the InChIKey of 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione?
The InChIKey is CREVANHUHCNORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2O2S4/c1-3-5-7-9-11-15-27-29(39-31(15)33)21-23(35)17-14-20-18(13-19(17)25(21)37-27)24(36)22-26(20)38-28-16(12-10-8-6-4-2)32(34)40-30(22)28/h13-14H,3-12H2,1-2H3.
What are the key properties of 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione?
8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione has a molecular weight of 610.84 g/mol, XLogP of 10.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-difluoro-7,19-dihexyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene-12,24-dione is sourced from PubChem (CID 90394612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).