2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione

C28H28F2O2S2 — CID 164743468

IUPAC2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione
SMILESCCCCCCc1cc2c(=O)c3c(F)c4c(c(F)c3c2s1)c(=O)c1cc(CCCCCC)sc14
InChIInChI=1S/C28H28F2O2S2/c1-3-5-7-9-11-15-13-17-25(31)19-21(27(17)33-15)23(29)20-22(24(19)30)28-18(26(20)32)14-16(34-28)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYQCGVCMRIQQXLB-UHFFFAOYSA-N
MW498.66 g/mol
LogP8.54
Rot. Bonds10

About 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione

2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione (PubChem CID 164743468) has the molecular formula C28H28F2O2S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione
PubChem CID164743468
Molecular FormulaC28H28F2O2S2
Molecular Weight498.66 g/mol
Exact Mass498.15
IUPAC Name2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione
SMILESCCCCCCc1cc2c(=O)c3c(F)c4c(c(F)c3c2s1)c(=O)c1cc(CCCCCC)sc14
InChIInChI=1S/C28H28F2O2S2/c1-3-5-7-9-11-15-13-17-25(31)19-21(27(17)33-15)23(29)20-22(24(19)30)28-18(26(20)32)14-16(34-28)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyYQCGVCMRIQQXLB-UHFFFAOYSA-N
XLogP8.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-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 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione?
The IUPAC name of 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione (CID 164743468) is 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione is CCCCCCc1cc2c(=O)c3c(F)c4c(c(F)c3c2s1)c(=O)c1cc(CCCCCC)sc14.
What is the InChIKey of 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione?
The InChIKey is YQCGVCMRIQQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O2S2/c1-3-5-7-9-11-15-13-17-25(31)19-21(27(17)33-15)23(29)20-22(24(19)30)28-18(26(20)32)14-16(34-28)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione?
2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione has a molecular weight of 498.66 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-difluoro-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 164743468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).