CID 164759643

C46H30F6N2O6S2 — CID 164759643

IUPAC—
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C1(CCCCC1)O3
InChIInChI=1S/C46H30F6N2O6S2/c47-45(48,49)21-7-9-23-25(15-21)35(55)37(57)27(23)19-33-53-41-39(61-33)29-18-32-30(17-31(29)59-43(41)11-3-1-4-12-43)40-42(44(60-32)13-5-2-6-14-44)54-34(62-40)20-28-24-10-8-22(46(50,51)52)16-26(24)36(56)38(28)58/h7-10,15-20H,1-6,11-14H2/b27-19-,28-20-
InChIKeyMCVOREYCHGRMSZ-RSSRHXQMSA-N
MW884.88 g/mol
LogP11.69
Rot. Bonds2

About CID 164759643

CID 164759643 (PubChem CID 164759643) has the molecular formula C46H30F6N2O6S2 and a molecular weight of 884.88 g/mol.

Molecular Properties

Compound NameCID 164759643
PubChem CID164759643
Molecular FormulaC46H30F6N2O6S2
Molecular Weight884.88 g/mol
Exact Mass884.14
IUPAC Name—
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C1(CCCCC1)O3
InChIInChI=1S/C46H30F6N2O6S2/c47-45(48,49)21-7-9-23-25(15-21)35(55)37(57)27(23)19-33-53-41-39(61-33)29-18-32-30(17-31(29)59-43(41)11-3-1-4-12-43)40-42(44(60-32)13-5-2-6-14-44)54-34(62-40)20-28-24-10-8-22(46(50,51)52)16-26(24)36(56)38(28)58/h7-10,15-20H,1-6,11-14H2/b27-19-,28-20-
InChIKeyMCVOREYCHGRMSZ-RSSRHXQMSA-N
XLogP11.69
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.88
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 164759643 with MolForge

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

Launch Full Analysis

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 164759641
CID 164759641

Frequently Asked Questions

What is the IUPAC name of CID 164759643?
The IUPAC name of CID 164759643 (CID 164759643) is not available.
What is the SMILES notation for CID 164759643?
The canonical SMILES for CID 164759643 is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C1(CCCCC1)O3.
What is the InChIKey of CID 164759643?
The InChIKey is MCVOREYCHGRMSZ-RSSRHXQMSA-N. The full InChI is InChI=1S/C46H30F6N2O6S2/c47-45(48,49)21-7-9-23-25(15-21)35(55)37(57)27(23)19-33-53-41-39(61-33)29-18-32-30(17-31(29)59-43(41)11-3-1-4-12-43)40-42(44(60-32)13-5-2-6-14-44)54-34(62-40)20-28-24-10-8-22(46(50,51)52)16-26(24)36(56)38(28)58/h7-10,15-20H,1-6,11-14H2/b27-19-,28-20-.
What are the key properties of CID 164759643?
CID 164759643 has a molecular weight of 884.88 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759643 is sourced from PubChem (CID 164759643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).