CID 164759308

C28H22N6S2 — CID 164759308

IUPAC—
SMILESN#CC(C#N)=Nc1cc2c(s1)C1=C(c3sc(N=C(C#N)C#N)cc3C13CCCCC3)C21CCCCC1
InChIInChI=1S/C28H22N6S2/c29-13-17(14-30)33-21-11-19-25(35-21)24-23(27(19)7-3-1-4-8-27)26-20(28(24)9-5-2-6-10-28)12-22(36-26)34-18(15-31)16-32/h11-12H,1-10H2
InChIKeyZIRORKKVPRQMBI-UHFFFAOYSA-N
MW506.66 g/mol
LogP7.39
Rot. Bonds2

About CID 164759308

CID 164759308 (PubChem CID 164759308) has the molecular formula C28H22N6S2 and a molecular weight of 506.66 g/mol.

Molecular Properties

Compound NameCID 164759308
PubChem CID164759308
Molecular FormulaC28H22N6S2
Molecular Weight506.66 g/mol
Exact Mass506.13
IUPAC Name—
SMILESN#CC(C#N)=Nc1cc2c(s1)C1=C(c3sc(N=C(C#N)C#N)cc3C13CCCCC3)C21CCCCC1
InChIInChI=1S/C28H22N6S2/c29-13-17(14-30)33-21-11-19-25(35-21)24-23(27(19)7-3-1-4-8-27)26-20(28(24)9-5-2-6-10-28)12-22(36-26)34-18(15-31)16-32/h11-12H,1-10H2
InChIKeyZIRORKKVPRQMBI-UHFFFAOYSA-N
XLogP7.39
TPSA119.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 167050465
CID 167050465
CID 164759966
CID 164759966
CID 164759462
CID 164759462
CID 164759862
CID 164759862
(1E)-N-[6-[(Z)-[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide
CID 164759911
N-[16-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide
CID 165108775
CID 164765026
CID 164765026
2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile
CID 174006232
(2E)-2-isocyano-2-[2-[10-[[1-(1-isocyanoethylidene)-3-oxoinden-2-ylidene]amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]acetonitrile
CID 164986133
2-[5-[10-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]iminopropanedinitrile
CID 165001263
CID 164759405
CID 164759405
CID 164759801
CID 164759801

Frequently Asked Questions

What is the IUPAC name of CID 164759308?
The IUPAC name of CID 164759308 (CID 164759308) is not available.
What is the SMILES notation for CID 164759308?
The canonical SMILES for CID 164759308 is N#CC(C#N)=Nc1cc2c(s1)C1=C(c3sc(N=C(C#N)C#N)cc3C13CCCCC3)C21CCCCC1.
What is the InChIKey of CID 164759308?
The InChIKey is ZIRORKKVPRQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6S2/c29-13-17(14-30)33-21-11-19-25(35-21)24-23(27(19)7-3-1-4-8-27)26-20(28(24)9-5-2-6-10-28)12-22(36-26)34-18(15-31)16-32/h11-12H,1-10H2.
What are the key properties of CID 164759308?
CID 164759308 has a molecular weight of 506.66 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759308 is sourced from PubChem (CID 164759308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).