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

C46H22F4O5S4 — CID 164759088

IUPAC2-[[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
SMILESO=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc23)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C46H22F4O5S4/c47-30-10-18-6-24-25(7-19(18)11-31(30)48)38(52)28(37(24)51)14-22-16-34-42(56-22)36-44(58-34)45-41(55-46(36)4-2-1-3-5-46)43-35(59-45)17-23(57-43)15-29-39(53)26-8-20-12-32(49)33(50)13-21(20)9-27(26)40(29)54/h6-17H,1-5H2
InChIKeyHFYMFBOYBUUBIC-UHFFFAOYSA-N
MW858.94 g/mol
LogP13.25
Rot. Bonds2

About 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

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 (PubChem CID 164759088) has the molecular formula C46H22F4O5S4 and a molecular weight of 858.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID164759088
Molecular FormulaC46H22F4O5S4
Molecular Weight858.94 g/mol
Exact Mass858.03
IUPAC Name2-[[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
SMILESO=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc23)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C46H22F4O5S4/c47-30-10-18-6-24-25(7-19(18)11-31(30)48)38(52)28(37(24)51)14-22-16-34-42(56-22)36-44(58-34)45-41(55-46(36)4-2-1-3-5-46)43-35(59-45)17-23(57-43)15-29-39(53)26-8-20-12-32(49)33(50)13-21(20)9-27(26)40(29)54/h6-17H,1-5H2
InChIKeyHFYMFBOYBUUBIC-UHFFFAOYSA-N
XLogP13.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.94
LogP ≤ 513.25
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=Cc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc23)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of 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?
The InChIKey is HFYMFBOYBUUBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F4O5S4/c47-30-10-18-6-24-25(7-19(18)11-31(30)48)38(52)28(37(24)51)14-22-16-34-42(56-22)36-44(58-34)45-41(55-46(36)4-2-1-3-5-46)43-35(59-45)17-23(57-43)15-29-39(53)26-8-20-12-32(49)33(50)13-21(20)9-27(26)40(29)54/h6-17H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 858.94 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164759088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).