2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione

C42H30F4N2O4S3 — CID 164834204

IUPAC2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione
SMILESCC(C)CCn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CCC(C)C)c3c21
InChIInChI=1S/C42H30F4N2O4S3/c1-17(2)5-7-47-31-11-19(9-25-35(49)21-13-27(43)28(44)14-22(21)36(25)50)53-39(31)41-33(47)34-42(55-41)40-32(48(34)8-6-18(3)4)12-20(54-40)10-26-37(51)23-15-29(45)30(46)16-24(23)38(26)52/h9-18H,5-8H2,1-4H3
InChIKeyMLUHCXMWZXQUDD-UHFFFAOYSA-N
MW798.90 g/mol
LogP11.66
Rot. Bonds8

About 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione

2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione (PubChem CID 164834204) has the molecular formula C42H30F4N2O4S3 and a molecular weight of 798.90 g/mol. Its IUPAC name is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione
PubChem CID164834204
Molecular FormulaC42H30F4N2O4S3
Molecular Weight798.90 g/mol
Exact Mass798.13
IUPAC Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione
SMILESCC(C)CCn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CCC(C)C)c3c21
InChIInChI=1S/C42H30F4N2O4S3/c1-17(2)5-7-47-31-11-19(9-25-35(49)21-13-27(43)28(44)14-22(21)36(25)50)53-39(31)41-33(47)34-42(55-41)40-32(48(34)8-6-18(3)4)12-20(54-40)10-26-37(51)23-15-29(45)30(46)16-24(23)38(26)52/h9-18H,5-8H2,1-4H3
InChIKeyMLUHCXMWZXQUDD-UHFFFAOYSA-N
XLogP11.66
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 511.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione (CID 164834204) is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione is CC(C)CCn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CCC(C)C)c3c21.
What is the InChIKey of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione?
The InChIKey is MLUHCXMWZXQUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F4N2O4S3/c1-17(2)5-7-47-31-11-19(9-25-35(49)21-13-27(43)28(44)14-22(21)36(25)50)53-39(31)41-33(47)34-42(55-41)40-32(48(34)8-6-18(3)4)12-20(54-40)10-26-37(51)23-15-29(45)30(46)16-24(23)38(26)52/h9-18H,5-8H2,1-4H3.
What are the key properties of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione?
2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-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]-5,6-difluoroindene-1,3-dione has a molecular weight of 798.90 g/mol, XLogP of 11.66, 8 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(3-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]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 164834204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).