5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione

C36H17F2NO2S — CID 176682313

IUPAC5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c4cccc5cc(-c6ccccc6)c6c7ccccc7n(c3s2)c6c54)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C36H17F2NO2S/c37-28-16-24-25(17-29(28)38)35(41)27(34(24)40)15-20-14-26-21-11-6-9-19-13-23(18-7-2-1-3-8-18)32-22-10-4-5-12-30(22)39(36(26)42-20)33(32)31(19)21/h1-17H
InChIKeyOTSWVJPMCVHYIT-UHFFFAOYSA-N
MW565.60 g/mol
LogP9.46
Rot. Bonds2

About 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione

5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione (PubChem CID 176682313) has the molecular formula C36H17F2NO2S and a molecular weight of 565.60 g/mol. Its IUPAC name is 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione
PubChem CID176682313
Molecular FormulaC36H17F2NO2S
Molecular Weight565.60 g/mol
Exact Mass565.09
IUPAC Name5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c4cccc5cc(-c6ccccc6)c6c7ccccc7n(c3s2)c6c54)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C36H17F2NO2S/c37-28-16-24-25(17-29(28)38)35(41)27(34(24)40)15-20-14-26-21-11-6-9-19-13-23(18-7-2-1-3-8-18)32-22-10-4-5-12-30(22)39(36(26)42-20)33(32)31(19)21/h1-17H
InChIKeyOTSWVJPMCVHYIT-UHFFFAOYSA-N
XLogP9.46
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione with MolForge

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Related Compounds

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14-Benzoylacenaphtho[1',2':4,5]pyrido[2,1-b][1,3]benzothiazol-13-ium
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(2E)-2-[[5-[3-[4-(N-[5-[(E)-(6-fluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]anilino)naphthalen-2-yl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]cyclopenta[b]quinoline-1,3-dione
CID 132156375
5,6-Difluoro-2-[[5-(4-phenylthieno[2,3-b]indol-2-yl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 134507023
2-[[4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-2-(4-phenylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 146554771
2-[(17-Fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione
CID 166677781
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-4,7-difluoroindene-1,3-dione
CID 172142540
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione
CID 172142566
(2Z)-2-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-5-fluoroindene-1,3-dione
CID 172142569
2-[(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-5,6-difluoroindene-1,3-dione
CID 172142616
5,6-Difluoro-2-[(15-phenyl-3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14,16,18,20,22,24-undecaen-6-yl)methylidene]indene-1,3-dione
CID 176682141

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione (CID 176682313) is 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc3c4cccc5cc(-c6ccccc6)c6c7ccccc7n(c3s2)c6c54)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione?
The InChIKey is OTSWVJPMCVHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17F2NO2S/c37-28-16-24-25(17-29(28)38)35(41)27(34(24)40)15-20-14-26-21-11-6-9-19-13-23(18-7-2-1-3-8-18)32-22-10-4-5-12-30(22)39(36(26)42-20)33(32)31(19)21/h1-17H.
What are the key properties of 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione?
5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione has a molecular weight of 565.60 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(13-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11,13,15,17,19,21-decaen-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 176682313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).