2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione

C57H46F8O4S2 — CID 90059215

IUPAC2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)cc21
InChIInChI=1S/C57H46F8O4S2/c1-3-5-7-9-11-13-23-57(24-14-12-10-8-6-4-2)37-25-29(39-21-17-31(70-39)27-35-53(66)41-42(54(35)67)46(59)50(63)49(62)45(41)58)15-19-33(37)34-20-16-30(26-38(34)57)40-22-18-32(71-40)28-36-55(68)43-44(56(36)69)48(61)52(65)51(64)47(43)60/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyIFDIHLOJGKFBCQ-UHFFFAOYSA-N
MW1011.11 g/mol
LogP16.95
Rot. Bonds18

About 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione

2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione (PubChem CID 90059215) has the molecular formula C57H46F8O4S2 and a molecular weight of 1011.11 g/mol. Its IUPAC name is 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione
PubChem CID90059215
Molecular FormulaC57H46F8O4S2
Molecular Weight1011.11 g/mol
Exact Mass1010.27
IUPAC Name2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)cc21
InChIInChI=1S/C57H46F8O4S2/c1-3-5-7-9-11-13-23-57(24-14-12-10-8-6-4-2)37-25-29(39-21-17-31(70-39)27-35-53(66)41-42(54(35)67)46(59)50(63)49(62)45(41)58)15-19-33(37)34-20-16-30(26-38(34)57)40-22-18-32(71-40)28-36-55(68)43-44(56(36)69)48(61)52(65)51(64)47(43)60/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeyIFDIHLOJGKFBCQ-UHFFFAOYSA-N
XLogP16.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.11
LogP ≤ 516.95
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione?
The IUPAC name of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione (CID 90059215) is 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione.
What is the SMILES notation for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione?
The canonical SMILES for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)ccc2-c2ccc(-c3ccc(C=C4C(=O)c5c(F)c(F)c(F)c(F)c5C4=O)s3)cc21.
What is the InChIKey of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione?
The InChIKey is IFDIHLOJGKFBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46F8O4S2/c1-3-5-7-9-11-13-23-57(24-14-12-10-8-6-4-2)37-25-29(39-21-17-31(70-39)27-35-53(66)41-42(54(35)67)46(59)50(63)49(62)45(41)58)15-19-33(37)34-20-16-30(26-38(34)57)40-22-18-32(71-40)28-36-55(68)43-44(56(36)69)48(61)52(65)51(64)47(43)60/h15-22,25-28H,3-14,23-24H2,1-2H3.
What are the key properties of 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione?
2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione has a molecular weight of 1011.11 g/mol, XLogP of 16.95, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[9,9-dioctyl-7-[5-[(4,5,6,7-tetrafluoro-1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione is sourced from PubChem (CID 90059215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).