(2Z)-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-fluoro-6-methylindene-1,3-dione

C49H45F3N2O4S3 — CID 164963804

IUPAC(2Z)-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-fluoro-6-methylindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C49H45F3N2O4S3/c1-6-10-12-25(8-3)22-53-38-17-27(15-33-42(55)29-14-24(5)35(50)19-30(29)43(33)56)59-46(38)48-40(53)41-49(61-48)47-39(54(41)23-26(9-4)13-11-7-2)18-28(60-47)16-34-44(57)31-20-36(51)37(52)21-32(31)45(34)58/h14-21,25-26H,6-13,22-23H2,1-5H3/b33-15-
InChIKeyVMKCXHHCYCWEDM-UHIZKJEFSA-N
MW879.10 g/mol
LogP14.17
Rot. Bonds14

About (2Z)-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-fluoro-6-methylindene-1,3-dione

(2Z)-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-fluoro-6-methylindene-1,3-dione (PubChem CID 164963804) has the molecular formula C49H45F3N2O4S3 and a molecular weight of 879.10 g/mol. Its IUPAC name is (2Z)-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-fluoro-6-methylindene-1,3-dione.

Molecular Properties

Compound Name(2Z)-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-fluoro-6-methylindene-1,3-dione
PubChem CID164963804
Molecular FormulaC49H45F3N2O4S3
Molecular Weight879.10 g/mol
Exact Mass878.25
IUPAC Name(2Z)-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-fluoro-6-methylindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C49H45F3N2O4S3/c1-6-10-12-25(8-3)22-53-38-17-27(15-33-42(55)29-14-24(5)35(50)19-30(29)43(33)56)59-46(38)48-40(53)41-49(61-48)47-39(54(41)23-26(9-4)13-11-7-2)18-28(60-47)16-34-44(57)31-20-36(51)37(52)21-32(31)45(34)58/h14-21,25-26H,6-13,22-23H2,1-5H3/b33-15-
InChIKeyVMKCXHHCYCWEDM-UHIZKJEFSA-N
XLogP14.17
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.10
LogP ≤ 514.17
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 (2Z)-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-fluoro-6-methylindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-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-fluoro-6-methylindene-1,3-dione?
The IUPAC name of (2Z)-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-fluoro-6-methylindene-1,3-dione (CID 164963804) is (2Z)-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-fluoro-6-methylindene-1,3-dione.
What is the SMILES notation for (2Z)-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-fluoro-6-methylindene-1,3-dione?
The canonical SMILES for (2Z)-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-fluoro-6-methylindene-1,3-dione is CCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21.
What is the InChIKey of (2Z)-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-fluoro-6-methylindene-1,3-dione?
The InChIKey is VMKCXHHCYCWEDM-UHIZKJEFSA-N. The full InChI is InChI=1S/C49H45F3N2O4S3/c1-6-10-12-25(8-3)22-53-38-17-27(15-33-42(55)29-14-24(5)35(50)19-30(29)43(33)56)59-46(38)48-40(53)41-49(61-48)47-39(54(41)23-26(9-4)13-11-7-2)18-28(60-47)16-34-44(57)31-20-36(51)37(52)21-32(31)45(34)58/h14-21,25-26H,6-13,22-23H2,1-5H3/b33-15-.
What are the key properties of (2Z)-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-fluoro-6-methylindene-1,3-dione?
(2Z)-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-fluoro-6-methylindene-1,3-dione has a molecular weight of 879.10 g/mol, XLogP of 14.17, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-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-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164963804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).