CID 167050465

C32H24N6O2S2 — CID 167050465

IUPAC—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3
InChIInChI=1S/C32H24N6O2S2/c33-15-19(16-34)37-27-13-23-29(41-27)21-12-26-22(11-25(21)39-31(23)7-3-1-4-8-31)30-24(32(40-26)9-5-2-6-10-32)14-28(42-30)38-20(17-35)18-36/h11-14H,1-10H2
InChIKeyVZSCIADNQSNERK-UHFFFAOYSA-N
MW588.72 g/mol
LogP8.49
Rot. Bonds2

About CID 167050465

CID 167050465 (PubChem CID 167050465) has the molecular formula C32H24N6O2S2 and a molecular weight of 588.72 g/mol.

Molecular Properties

Compound NameCID 167050465
PubChem CID167050465
Molecular FormulaC32H24N6O2S2
Molecular Weight588.72 g/mol
Exact Mass588.14
IUPAC Name—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3
InChIInChI=1S/C32H24N6O2S2/c33-15-19(16-34)37-27-13-23-29(41-27)21-12-26-22(11-25(21)39-31(23)7-3-1-4-8-31)30-24(32(40-26)9-5-2-6-10-32)14-28(42-30)38-20(17-35)18-36/h11-14H,1-10H2
InChIKeyVZSCIADNQSNERK-UHFFFAOYSA-N
XLogP8.49
TPSA138.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 167050465?
The IUPAC name of CID 167050465 (CID 167050465) is not available.
What is the SMILES notation for CID 167050465?
The canonical SMILES for CID 167050465 is N#CC(C#N)=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3.
What is the InChIKey of CID 167050465?
The InChIKey is VZSCIADNQSNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S2/c33-15-19(16-34)37-27-13-23-29(41-27)21-12-26-22(11-25(21)39-31(23)7-3-1-4-8-31)30-24(32(40-26)9-5-2-6-10-32)14-28(42-30)38-20(17-35)18-36/h11-14H,1-10H2.
What are the key properties of CID 167050465?
CID 167050465 has a molecular weight of 588.72 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167050465 is sourced from PubChem (CID 167050465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).