2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C44H22F4O5S3 — CID 164759238

IUPAC2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C44H22F4O5S3/c45-31-10-18-6-24-25(7-19(18)11-32(31)46)37(50)28(36(24)49)14-22-16-30-41(54-22)43-40(53-44(30)4-2-1-3-5-44)42-35(56-43)17-23(55-42)15-29-38(51)26-8-20-12-33(47)34(48)13-21(20)9-27(26)39(29)52/h6-17H,1-5H2
InChIKeyKXOOZTZQGNLJIN-UHFFFAOYSA-N
MW802.85 g/mol
LogP12.03
Rot. Bonds2

About 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164759238) has the molecular formula C44H22F4O5S3 and a molecular weight of 802.85 g/mol. Its IUPAC name is 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
PubChem CID164759238
Molecular FormulaC44H22F4O5S3
Molecular Weight802.85 g/mol
Exact Mass802.06
IUPAC Name2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C44H22F4O5S3/c45-31-10-18-6-24-25(7-19(18)11-32(31)46)37(50)28(36(24)49)14-22-16-30-41(54-22)43-40(53-44(30)4-2-1-3-5-44)42-35(56-43)17-23(55-42)15-29-38(51)26-8-20-12-33(47)34(48)13-21(20)9-27(26)39(29)52/h6-17H,1-5H2
InChIKeyKXOOZTZQGNLJIN-UHFFFAOYSA-N
XLogP12.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(2Z)-2-[[22-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-methylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 154933504
1-[3-[4-[3-Cyclopentyl-5-[4-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenyldibenzothiophene;4-[4-[3-[3-[3-(3,5-dimethyl-4-triphenylen-2-ylphenyl)phenyl]-5-fluorophenyl]-5-fluorophenyl]phenyl]dibenzothiophene;4-[3-fluoro-5-[3-[3-[3-[5-(3-fluoro-5-triphenylen-2-ylphenyl)-2-methylphenyl]phenyl]phenyl]-4-methylphenyl]phenyl]dibenzofuran;4-[2-(trifluoromethyl)-4-[3-[2,4,6-trimethyl-3-[4-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzofuran;3-[3-[4-[3-[3-(trifluoromethyl)-5-[4-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 161539734
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164758894
CID 164758905
CID 164758905
CID 164758924
CID 164758924
(2Z)-2-[(2Z)-2-[[12-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164758930
CID 164758965
CID 164758965
CID 164758973
CID 164758973
CID 164759015
CID 164759015
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759017
2-[[6-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164759046
2-[[6-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759088

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164759238) is 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc7cc(F)c(F)cc7cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The InChIKey is KXOOZTZQGNLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22F4O5S3/c45-31-10-18-6-24-25(7-19(18)11-32(31)46)37(50)28(36(24)49)14-22-16-30-41(54-22)43-40(53-44(30)4-2-1-3-5-44)42-35(56-43)17-23(55-42)15-29-38(51)26-8-20-12-33(47)34(48)13-21(20)9-27(26)39(29)52/h6-17H,1-5H2.
What are the key properties of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 802.85 g/mol, XLogP of 12.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164759238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).