CID 164759641

C52H32F4N2O6S2 — CID 164759641

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C52H32F4N2O6S2/c53-35-15-23-11-27-28(12-24(23)16-36(35)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-40-32(19-39(31)63-51(49)7-3-1-4-8-51)48-50(52(64-40)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-37(55)38(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2
InChIKeySHZHLBYLVXMQIE-UHFFFAOYSA-N
MW920.96 g/mol
LogP12.83
Rot. Bonds2

About CID 164759641

CID 164759641 (PubChem CID 164759641) has the molecular formula C52H32F4N2O6S2 and a molecular weight of 920.96 g/mol.

Molecular Properties

Compound NameCID 164759641
PubChem CID164759641
Molecular FormulaC52H32F4N2O6S2
Molecular Weight920.96 g/mol
Exact Mass920.16
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C52H32F4N2O6S2/c53-35-15-23-11-27-28(12-24(23)16-36(35)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-40-32(19-39(31)63-51(49)7-3-1-4-8-51)48-50(52(64-40)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-37(55)38(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2
InChIKeySHZHLBYLVXMQIE-UHFFFAOYSA-N
XLogP12.83
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.96
LogP ≤ 512.83
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 164759118
CID 164759118
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
(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 164759643
CID 164759643

Frequently Asked Questions

What is the IUPAC name of CID 164759641?
The IUPAC name of CID 164759641 (CID 164759641) is not available.
What is the SMILES notation for CID 164759641?
The canonical SMILES for CID 164759641 is O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164759641?
The InChIKey is SHZHLBYLVXMQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F4N2O6S2/c53-35-15-23-11-27-28(12-24(23)16-36(35)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-40-32(19-39(31)63-51(49)7-3-1-4-8-51)48-50(52(64-40)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-37(55)38(56)18-26(25)14-30(29)46(34)62/h11-22H,1-10H2.
What are the key properties of CID 164759641?
CID 164759641 has a molecular weight of 920.96 g/mol, XLogP of 12.83, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759641 is sourced from PubChem (CID 164759641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).