CID 164759928

C32H24N6O2S2 — CID 164759928

IUPAC—
SMILES[C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-]
InChIInChI=1S/C32H24N6O2S2/c1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34/h13-16H,3-12H2
InChIKeyFTKFTDGGCNUMAJ-UHFFFAOYSA-N
MW588.72 g/mol
LogP8.60
Rot. Bonds2

About CID 164759928

CID 164759928 (PubChem CID 164759928) has the molecular formula C32H24N6O2S2 and a molecular weight of 588.72 g/mol.

Molecular Properties

Compound NameCID 164759928
PubChem CID164759928
Molecular FormulaC32H24N6O2S2
Molecular Weight588.72 g/mol
Exact Mass588.14
IUPAC Name—
SMILES[C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-]
InChIInChI=1S/C32H24N6O2S2/c1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34/h13-16H,3-12H2
InChIKeyFTKFTDGGCNUMAJ-UHFFFAOYSA-N
XLogP8.60
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164759752
CID 164759752
CID 164765130
CID 164765130
CID 164759862
CID 164759862
CID 164759097
CID 164759097
CID 164759299
CID 164759299
2-[[5-[12-[5-(2,2-dicyanoethenyl)thiophen-2-yl]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]thiophen-2-yl]methylidene]propanedinitrile
CID 164765188
CID 164759490
CID 164759490
CID 167051213
CID 167051213
CID 165055220
CID 165055220
(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
CID 164759983
CID 164759779
CID 164759779
CID 165028829
CID 165028829

Frequently Asked Questions

What is the IUPAC name of CID 164759928?
The IUPAC name of CID 164759928 (CID 164759928) is not available.
What is the SMILES notation for CID 164759928?
The canonical SMILES for CID 164759928 is [C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].
What is the InChIKey of CID 164759928?
The InChIKey is FTKFTDGGCNUMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S2/c1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34/h13-16H,3-12H2.
What are the key properties of CID 164759928?
CID 164759928 has a molecular weight of 588.72 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759928 is sourced from PubChem (CID 164759928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).