CID 164759966

C32H22N6O2S4 — CID 164759966

IUPAC—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2
InChIKeyPVQMCGIIIDWYQA-UHFFFAOYSA-N
MW650.84 g/mol
LogP9.76
Rot. Bonds2

About CID 164759966

CID 164759966 (PubChem CID 164759966) has the molecular formula C32H22N6O2S4 and a molecular weight of 650.84 g/mol.

Molecular Properties

Compound NameCID 164759966
PubChem CID164759966
Molecular FormulaC32H22N6O2S4
Molecular Weight650.84 g/mol
Exact Mass650.07
IUPAC Name—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1
InChIInChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2
InChIKeyPVQMCGIIIDWYQA-UHFFFAOYSA-N
XLogP9.76
TPSA138.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164759966?
The IUPAC name of CID 164759966 (CID 164759966) is not available.
What is the SMILES notation for CID 164759966?
The canonical SMILES for CID 164759966 is N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1.
What is the InChIKey of CID 164759966?
The InChIKey is PVQMCGIIIDWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2.
What are the key properties of CID 164759966?
CID 164759966 has a molecular weight of 650.84 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759966 is sourced from PubChem (CID 164759966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).