(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

C59H57F3N2O4S3 — CID 164966025

IUPAC(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C59H57F3N2O4S3/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68/h20-27,31-32H,6-19,28-29H2,1-5H3/b48-35-
InChIKeyLSXCFCMTUPEFOL-HIARGPHVSA-N
MW1011.31 g/mol
LogP17.13
Rot. Bonds14

About (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 164966025) has the molecular formula C59H57F3N2O4S3 and a molecular weight of 1011.31 g/mol. Its IUPAC name is (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
PubChem CID164966025
Molecular FormulaC59H57F3N2O4S3
Molecular Weight1011.31 g/mol
Exact Mass1010.34
IUPAC Name(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
SMILESCCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C59H57F3N2O4S3/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68/h20-27,31-32H,6-19,28-29H2,1-5H3/b48-35-
InChIKeyLSXCFCMTUPEFOL-HIARGPHVSA-N
XLogP17.13
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.31
LogP ≤ 517.13
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-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?
The IUPAC name of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (CID 164966025) is (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.
What is the SMILES notation for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?
The canonical SMILES for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21.
What is the InChIKey of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?
The InChIKey is LSXCFCMTUPEFOL-HIARGPHVSA-N. The full InChI is InChI=1S/C59H57F3N2O4S3/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68/h20-27,31-32H,6-19,28-29H2,1-5H3/b48-35-.
What are the key properties of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?
(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 1011.31 g/mol, XLogP of 17.13, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-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]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164966025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).