CID 164759405

C42H32O4S2 — CID 164759405

IUPAC—
SMILESO=C1C(=Cc2cc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)cc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-39(47-23)34-33(41(31)15-7-1-8-16-41)40-32(42(34)17-9-2-10-18-42)22-24(48-40)20-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyIANNNBRFPUSQEC-UHFFFAOYSA-N
MW664.85 g/mol
LogP10.08
Rot. Bonds2

About CID 164759405

CID 164759405 (PubChem CID 164759405) has the molecular formula C42H32O4S2 and a molecular weight of 664.85 g/mol.

Molecular Properties

Compound NameCID 164759405
PubChem CID164759405
Molecular FormulaC42H32O4S2
Molecular Weight664.85 g/mol
Exact Mass664.17
IUPAC Name—
SMILESO=C1C(=Cc2cc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)cc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-39(47-23)34-33(41(31)15-7-1-8-16-41)40-32(42(34)17-9-2-10-18-42)22-24(48-40)20-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2
InChIKeyIANNNBRFPUSQEC-UHFFFAOYSA-N
XLogP10.08
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
CID 167054096
CID 167054096
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
CID 164978336
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
CID 164758932
CID 164758932
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
CID 164759730
CID 164759730
CID 164759038
CID 164759038
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
CID 167050634
CID 167050634
CID 164759188
CID 164759188

Frequently Asked Questions

What is the IUPAC name of CID 164759405?
The IUPAC name of CID 164759405 (CID 164759405) is not available.
What is the SMILES notation for CID 164759405?
The canonical SMILES for CID 164759405 is O=C1C(=Cc2cc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)cc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164759405?
The InChIKey is IANNNBRFPUSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O4S2/c43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-39(47-23)34-33(41(31)15-7-1-8-16-41)40-32(42(34)17-9-2-10-18-42)22-24(48-40)20-30-37(45)27-13-5-6-14-28(27)38(30)46/h3-6,11-14,19-22H,1-2,7-10,15-18H2.
What are the key properties of CID 164759405?
CID 164759405 has a molecular weight of 664.85 g/mol, XLogP of 10.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759405 is sourced from PubChem (CID 164759405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).