CID 167051907

C43H40O4S2 — CID 167051907

IUPAC—
SMILESC=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C
InChIInChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-
InChIKeyKZKPUFUOVYGWKA-UYRLWDFWSA-N
MW684.92 g/mol
LogP10.39
Rot. Bonds3

About CID 167051907

CID 167051907 (PubChem CID 167051907) has the molecular formula C43H40O4S2 and a molecular weight of 684.92 g/mol.

Molecular Properties

Compound NameCID 167051907
PubChem CID167051907
Molecular FormulaC43H40O4S2
Molecular Weight684.92 g/mol
Exact Mass684.24
IUPAC Name—
SMILESC=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C
InChIInChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-
InChIKeyKZKPUFUOVYGWKA-UYRLWDFWSA-N
XLogP10.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 164759202
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CID 165041209
CID 165041209
CID 164965521
CID 164965521
CID 164758885
CID 164758885
(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione
CID 167064596
CID 164758881
CID 164758881
2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
2-[(2Z)-2-[[12-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-4-ethylidene-5-oxo-3-prop-2-enylidenecyclopentylidene]methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 167050785
(2Z)-2-[[11-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-5-fluoro-6-methylindene-1,3-dione
CID 165002673
(2E)-5-(azidomethyl)-2-[[11-[(Z)-[(3E,4E)-3-ethylidene-4-(methylaminomethylidene)-2,5-dioxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-5,6-dihydroindene-1,3-dione
CID 167059576
(5E)-5-[[4-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165051682
2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 164759500

Frequently Asked Questions

What is the IUPAC name of CID 167051907?
The IUPAC name of CID 167051907 (CID 167051907) is not available.
What is the SMILES notation for CID 167051907?
The canonical SMILES for CID 167051907 is C=C/C=C1/C(=O)/C(=C\C2=CC3=C(c4sc5cc(C=C6C(=O)C(=C/C)/C(=C\C)C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)/C1=C/C.
What is the InChIKey of CID 167051907?
The InChIKey is KZKPUFUOVYGWKA-UYRLWDFWSA-N. The full InChI is InChI=1S/C43H40O4S2/c1-5-15-29-28(8-4)38(46)30(39(29)47)20-24-21-32-34(42(24)16-11-9-12-17-42)41-35(43(32)18-13-10-14-19-43)40-33(49-41)23-25(48-40)22-31-36(44)26(6-2)27(7-3)37(31)45/h5-8,15,20-23H,1,9-14,16-19H2,2-4H3/b26-6+,27-7+,28-8+,29-15+,30-20-.
What are the key properties of CID 167051907?
CID 167051907 has a molecular weight of 684.92 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167051907 is sourced from PubChem (CID 167051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).