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

C42H22F4O5S2 — CID 164759017

IUPAC2-[[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
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C42H22F4O5S2/c43-31-10-18-6-24-25(7-19(18)11-32(31)44)37(48)28(36(24)47)14-22-16-30-40(52-22)41-35(51-42(30)4-2-1-3-5-42)17-23(53-41)15-29-38(49)26-8-20-12-33(45)34(46)13-21(20)9-27(26)39(29)50/h6-17H,1-5H2
InChIKeyTZWCBQLHHKUGTL-UHFFFAOYSA-N
MW746.76 g/mol
LogP10.82
Rot. Bonds2

About 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

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 (PubChem CID 164759017) has the molecular formula C42H22F4O5S2 and a molecular weight of 746.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID164759017
Molecular FormulaC42H22F4O5S2
Molecular Weight746.76 g/mol
Exact Mass746.08
IUPAC Name2-[[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
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C42H22F4O5S2/c43-31-10-18-6-24-25(7-19(18)11-32(31)44)37(48)28(36(24)47)14-22-16-30-40(52-22)41-35(51-42(30)4-2-1-3-5-42)17-23(53-41)15-29-38(49)26-8-20-12-33(45)34(46)13-21(20)9-27(26)39(29)50/h6-17H,1-5H2
InChIKeyTZWCBQLHHKUGTL-UHFFFAOYSA-N
XLogP10.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.76
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C2(CCCCC2)O3)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of 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?
The InChIKey is TZWCBQLHHKUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F4O5S2/c43-31-10-18-6-24-25(7-19(18)11-32(31)44)37(48)28(36(24)47)14-22-16-30-40(52-22)41-35(51-42(30)4-2-1-3-5-42)17-23(53-41)15-29-38(49)26-8-20-12-33(45)34(46)13-21(20)9-27(26)39(29)50/h6-17H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 746.76 g/mol, XLogP of 10.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164759017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).