CID 164759188

C46H30N6O2S2 — CID 164759188

IUPAC—
SMILESN#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C46H30N6O2S2/c47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54/h3-6,11-14,19-20H,1-2,7-10,15-18H2/b31-19-,32-20-
InChIKeyCSWOPHIBROPMSM-CDSIFPFTSA-N
MW762.92 g/mol
LogP10.10
Rot. Bonds2

About CID 164759188

CID 164759188 (PubChem CID 164759188) has the molecular formula C46H30N6O2S2 and a molecular weight of 762.92 g/mol.

Molecular Properties

Compound NameCID 164759188
PubChem CID164759188
Molecular FormulaC46H30N6O2S2
Molecular Weight762.92 g/mol
Exact Mass762.19
IUPAC Name—
SMILESN#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C46H30N6O2S2/c47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54/h3-6,11-14,19-20H,1-2,7-10,15-18H2/b31-19-,32-20-
InChIKeyCSWOPHIBROPMSM-CDSIFPFTSA-N
XLogP10.10
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[(2Z)-2-[[5-(4-cyanophenyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170175252
CID 165081009
CID 165081009
CID 165013643
CID 165013643
CID 164759405
CID 164759405
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
CID 167064320
CID 167064320
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
CID 164759779
CID 164759779
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
CID 164955131
CID 164955131
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

Frequently Asked Questions

What is the IUPAC name of CID 164759188?
The IUPAC name of CID 164759188 (CID 164759188) is not available.
What is the SMILES notation for CID 164759188?
The canonical SMILES for CID 164759188 is N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164759188?
The InChIKey is CSWOPHIBROPMSM-CDSIFPFTSA-N. The full InChI is InChI=1S/C46H30N6O2S2/c47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54/h3-6,11-14,19-20H,1-2,7-10,15-18H2/b31-19-,32-20-.
What are the key properties of CID 164759188?
CID 164759188 has a molecular weight of 762.92 g/mol, XLogP of 10.10, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759188 is sourced from PubChem (CID 164759188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).