CID 164759118

C44H28F4N2O6S2 — CID 164759118

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H28F4N2O6S2/c45-29-13-19-20(14-30(29)46)36(52)25(35(19)51)17-33-49-41-39(57-33)23-12-28-24(11-27(23)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-34(58-40)18-26-37(53)21-15-31(47)32(48)16-22(21)38(26)54/h11-18H,1-10H2
InChIKeyGLQMZEAYQPPCBV-UHFFFAOYSA-N
MW820.84 g/mol
LogP10.52
Rot. Bonds2

About CID 164759118

CID 164759118 (PubChem CID 164759118) has the molecular formula C44H28F4N2O6S2 and a molecular weight of 820.84 g/mol.

Molecular Properties

Compound NameCID 164759118
PubChem CID164759118
Molecular FormulaC44H28F4N2O6S2
Molecular Weight820.84 g/mol
Exact Mass820.13
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C44H28F4N2O6S2/c45-29-13-19-20(14-30(29)46)36(52)25(35(19)51)17-33-49-41-39(57-33)23-12-28-24(11-27(23)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-34(58-40)18-26-37(53)21-15-31(47)32(48)16-22(21)38(26)54/h11-18H,1-10H2
InChIKeyGLQMZEAYQPPCBV-UHFFFAOYSA-N
XLogP10.52
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

CID 164758862
CID 164758862
CID 164758962
CID 164758962
CID 164759314
CID 164759314
2-[[4-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164759316
CID 164759351
CID 164759351
CID 164759437
CID 164759437
CID 164759467
CID 164759467
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[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 164759483
2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 164759495
(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 164759505
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[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 164759528
CID 164759641
CID 164759641

Frequently Asked Questions

What is the IUPAC name of CID 164759118?
The IUPAC name of CID 164759118 (CID 164759118) is not available.
What is the SMILES notation for CID 164759118?
The canonical SMILES for CID 164759118 is O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164759118?
The InChIKey is GLQMZEAYQPPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F4N2O6S2/c45-29-13-19-20(14-30(29)46)36(52)25(35(19)51)17-33-49-41-39(57-33)23-12-28-24(11-27(23)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-34(58-40)18-26-37(53)21-15-31(47)32(48)16-22(21)38(26)54/h11-18H,1-10H2.
What are the key properties of CID 164759118?
CID 164759118 has a molecular weight of 820.84 g/mol, XLogP of 10.52, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759118 is sourced from PubChem (CID 164759118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).