CID 164765026

C32H24N4S3 — CID 164765026

IUPAC—
SMILESN#CC(C#N)=Cc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(C=C(C#N)C#N)sc1-3
InChIInChI=1S/C32H24N4S3/c33-15-19(16-34)11-21-13-23-27(37-21)29-25(31(23)7-3-1-4-8-31)26-30(39-29)28-24(32(26)9-5-2-6-10-32)14-22(38-28)12-20(17-35)18-36/h11-14H,1-10H2
InChIKeyHLWHTAKYFYNDAJ-UHFFFAOYSA-N
MW560.77 g/mol
LogP9.19
Rot. Bonds2

About CID 164765026

CID 164765026 (PubChem CID 164765026) has the molecular formula C32H24N4S3 and a molecular weight of 560.77 g/mol.

Molecular Properties

Compound NameCID 164765026
PubChem CID164765026
Molecular FormulaC32H24N4S3
Molecular Weight560.77 g/mol
Exact Mass560.12
IUPAC Name—
SMILESN#CC(C#N)=Cc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(C=C(C#N)C#N)sc1-3
InChIInChI=1S/C32H24N4S3/c33-15-19(16-34)11-21-13-23-27(37-21)29-25(31(23)7-3-1-4-8-31)26-30(39-29)28-24(32(26)9-5-2-6-10-32)14-22(38-28)12-20(17-35)18-36/h11-14H,1-10H2
InChIKeyHLWHTAKYFYNDAJ-UHFFFAOYSA-N
XLogP9.19
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]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]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051017
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496
CID 164765000
CID 164765000
CID 165035657
CID 165035657
CID 164759490
CID 164759490
CID 167050664
CID 167050664
CID 167050634
CID 167050634
CID 164764994
CID 164764994
CID 164759752
CID 164759752
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 164759381
CID 164759381
CID 167051213
CID 167051213

Frequently Asked Questions

What is the IUPAC name of CID 164765026?
The IUPAC name of CID 164765026 (CID 164765026) is not available.
What is the SMILES notation for CID 164765026?
The canonical SMILES for CID 164765026 is N#CC(C#N)=Cc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(C=C(C#N)C#N)sc1-3.
What is the InChIKey of CID 164765026?
The InChIKey is HLWHTAKYFYNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4S3/c33-15-19(16-34)11-21-13-23-27(37-21)29-25(31(23)7-3-1-4-8-31)26-30(39-29)28-24(32(26)9-5-2-6-10-32)14-22(38-28)12-20(17-35)18-36/h11-14H,1-10H2.
What are the key properties of CID 164765026?
CID 164765026 has a molecular weight of 560.77 g/mol, XLogP of 9.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164765026 is sourced from PubChem (CID 164765026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).