CID 87274843

C23H26AsN6OS — CID 87274843

IUPAC—
SMILESCC(C)[As]CCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C23H26AsN6OS/c1-14(2)24-7-4-9-30-21-19(20(25)27-13-28-21)29-23(30)32-18-12-16-6-3-5-15(16)11-17(18)22-26-8-10-31-22/h8,10-14H,3-7,9H2,1-2H3,(H2,25,27,28)
InChIKeyLFTKCUXWYWAAGW-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.04
Rot. Bonds8

About CID 87274843

CID 87274843 (PubChem CID 87274843) has the molecular formula C23H26AsN6OS and a molecular weight of 509.49 g/mol.

Molecular Properties

Compound NameCID 87274843
PubChem CID87274843
Molecular FormulaC23H26AsN6OS
Molecular Weight509.49 g/mol
Exact Mass509.11
IUPAC Name—
SMILESCC(C)[As]CCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C23H26AsN6OS/c1-14(2)24-7-4-9-30-21-19(20(25)27-13-28-21)29-23(30)32-18-12-16-6-3-5-15(16)11-17(18)22-26-8-10-31-22/h8,10-14H,3-7,9H2,1-2H3,(H2,25,27,28)
InChIKeyLFTKCUXWYWAAGW-UHFFFAOYSA-N
XLogP5.04
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87274843?
The IUPAC name of CID 87274843 (CID 87274843) is not available.
What is the SMILES notation for CID 87274843?
The canonical SMILES for CID 87274843 is CC(C)[As]CCCn1c(Sc2cc3c(cc2-c2ncco2)CCC3)nc2c(N)ncnc21.
What is the InChIKey of CID 87274843?
The InChIKey is LFTKCUXWYWAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26AsN6OS/c1-14(2)24-7-4-9-30-21-19(20(25)27-13-28-21)29-23(30)32-18-12-16-6-3-5-15(16)11-17(18)22-26-8-10-31-22/h8,10-14H,3-7,9H2,1-2H3,(H2,25,27,28).
What are the key properties of CID 87274843?
CID 87274843 has a molecular weight of 509.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87274843 is sourced from PubChem (CID 87274843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).