2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

C56H54F4O4S2 — CID 167051606

IUPAC2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCC(C)CC1(CC(C)CC)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc21)C(CC(C)CC)(CC(C)CC)c1cc(C=C2C(=O)c4cc(F)c(F)cc4C2=O)sc1-3
InChIInChI=1S/C56H54F4O4S2/c1-9-27(5)23-55(24-28(6)10-2)41-17-38-42(18-37(41)53-43(55)15-31(65-53)13-39-49(61)33-19-45(57)46(58)20-34(33)50(39)62)56(25-29(7)11-3,26-30(8)12-4)44-16-32(66-54(38)44)14-40-51(63)35-21-47(59)48(60)22-36(35)52(40)64/h13-22,27-30H,9-12,23-26H2,1-8H3
InChIKeyCFVSPOUOZKILTR-UHFFFAOYSA-N
MW931.17 g/mol
LogP15.57
Rot. Bonds14

About 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 167051606) has the molecular formula C56H54F4O4S2 and a molecular weight of 931.17 g/mol. Its IUPAC name is 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID167051606
Molecular FormulaC56H54F4O4S2
Molecular Weight931.17 g/mol
Exact Mass930.34
IUPAC Name2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCC(C)CC1(CC(C)CC)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc21)C(CC(C)CC)(CC(C)CC)c1cc(C=C2C(=O)c4cc(F)c(F)cc4C2=O)sc1-3
InChIInChI=1S/C56H54F4O4S2/c1-9-27(5)23-55(24-28(6)10-2)41-17-38-42(18-37(41)53-43(55)15-31(65-53)13-39-49(61)33-19-45(57)46(58)20-34(33)50(39)62)56(25-29(7)11-3,26-30(8)12-4)44-16-32(66-54(38)44)14-40-51(63)35-21-47(59)48(60)22-36(35)52(40)64/h13-22,27-30H,9-12,23-26H2,1-8H3
InChIKeyCFVSPOUOZKILTR-UHFFFAOYSA-N
XLogP15.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.17
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 167051606) is 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is CCC(C)CC1(CC(C)CC)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc21)C(CC(C)CC)(CC(C)CC)c1cc(C=C2C(=O)c4cc(F)c(F)cc4C2=O)sc1-3.
What is the InChIKey of 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is CFVSPOUOZKILTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54F4O4S2/c1-9-27(5)23-55(24-28(6)10-2)41-17-38-42(18-37(41)53-43(55)15-31(65-53)13-39-49(61)33-19-45(57)46(58)20-34(33)50(39)62)56(25-29(7)11-3,26-30(8)12-4)44-16-32(66-54(38)44)14-40-51(63)35-21-47(59)48(60)22-36(35)52(40)64/h13-22,27-30H,9-12,23-26H2,1-8H3.
What are the key properties of 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 931.17 g/mol, XLogP of 15.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,18,18-tetrakis(2-methylbutyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 167051606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).