2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

C48H42F4N2O4S3 — CID 167051270

IUPAC2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C48H42F4N2O4S3/c1-5-9-11-23(7-3)21-53-37-15-25(13-31-41(55)27-17-33(49)34(50)18-28(27)42(31)56)59-45(37)47-39(53)40-48(61-47)46-38(54(40)22-24(8-4)12-10-6-2)16-26(60-46)14-32-43(57)29-19-35(51)36(52)20-30(29)44(32)58/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyBDSDTHVERURURH-UHFFFAOYSA-N
MW883.07 g/mol
LogP14.00
Rot. Bonds14

About 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 167051270) has the molecular formula C48H42F4N2O4S3 and a molecular weight of 883.07 g/mol. Its IUPAC name is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID167051270
Molecular FormulaC48H42F4N2O4S3
Molecular Weight883.07 g/mol
Exact Mass882.22
IUPAC Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C48H42F4N2O4S3/c1-5-9-11-23(7-3)21-53-37-15-25(13-31-41(55)27-17-33(49)34(50)18-28(27)42(31)56)59-45(37)47-39(53)40-48(61-47)46-38(54(40)22-24(8-4)12-10-6-2)16-26(60-46)14-32-43(57)29-19-35(51)36(52)20-30(29)44(32)58/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyBDSDTHVERURURH-UHFFFAOYSA-N
XLogP14.00
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.07
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-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-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 167051270) is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is CCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21.
What is the InChIKey of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is BDSDTHVERURURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F4N2O4S3/c1-5-9-11-23(7-3)21-53-37-15-25(13-31-41(55)27-17-33(49)34(50)18-28(27)42(31)56)59-45(37)47-39(53)40-48(61-47)46-38(54(40)22-24(8-4)12-10-6-2)16-26(60-46)14-32-43(57)29-19-35(51)36(52)20-30(29)44(32)58/h13-20,23-24H,5-12,21-22H2,1-4H3.
What are the key properties of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 883.07 g/mol, XLogP of 14.00, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 167051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).