(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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

C43H30F6N2O4S3 — CID 164963020

IUPAC(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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
SMILESCCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21
InChIInChI=1S/C43H30F6N2O4S3/c1-5-17(2)15-50-31-9-21(8-27-37(54)24-12-29(45)30(46)13-25(24)38(27)55)56-39(31)41-33(50)34-42(58-41)40-32(51(34)16-18(3)14-43(47,48)49)10-20(57-40)7-26-35(52)22-6-19(4)28(44)11-23(22)36(26)53/h6-13,17-18H,5,14-16H2,1-4H3/b26-7-
InChIKeyCCHYHZFIHXEOPT-FFFWXYFFSA-N
MW848.91 g/mol
LogP12.37
Rot. Bonds8

About (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 164963020) has the molecular formula C43H30F6N2O4S3 and a molecular weight of 848.91 g/mol. Its IUPAC name is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 CID164963020
Molecular FormulaC43H30F6N2O4S3
Molecular Weight848.91 g/mol
Exact Mass848.13
IUPAC Name(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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
SMILESCCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21
InChIInChI=1S/C43H30F6N2O4S3/c1-5-17(2)15-50-31-9-21(8-27-37(54)24-12-29(45)30(46)13-25(24)38(27)55)56-39(31)41-33(50)34-42(58-41)40-32(51(34)16-18(3)14-43(47,48)49)10-20(57-40)7-26-35(52)22-6-19(4)28(44)11-23(22)36(26)53/h6-13,17-18H,5,14-16H2,1-4H3/b26-7-
InChIKeyCCHYHZFIHXEOPT-FFFWXYFFSA-N
XLogP12.37
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.91
LogP ≤ 512.37
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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 164963020) is (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 CCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21.
What is the InChIKey of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 CCHYHZFIHXEOPT-FFFWXYFFSA-N. The full InChI is InChI=1S/C43H30F6N2O4S3/c1-5-17(2)15-50-31-9-21(8-27-37(54)24-12-29(45)30(46)13-25(24)38(27)55)56-39(31)41-33(50)34-42(58-41)40-32(51(34)16-18(3)14-43(47,48)49)10-20(57-40)7-26-35(52)22-6-19(4)28(44)11-23(22)36(26)53/h6-13,17-18H,5,14-16H2,1-4H3/b26-7-.
What are the key properties of (2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 848.91 g/mol, XLogP of 12.37, 8 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]-17-(2-methylbutyl)-3-(4,4,4-trifluoro-2-methylbutyl)-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 164963020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).