CID 87881562

C52H55AsN9O8S — CID 87881562

IUPAC—
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC.CCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[As]c1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C28H32N4O3S.C24H23AsN5O5/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-15-14(11-29-12-22(28-13-29)30(32)33)6-5-7-18(15)25-23-16-8-20(34-2)21(35-3)9-19(16)27-10-17(23)24(26)31/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);5-10,12-13H,4,11H2,1-3H3,(H2,26,31)
InChIKeyRRXAYEUMSIDNLZ-UHFFFAOYSA-N
MW1041.06 g/mol
LogP7.51
Rot. Bonds21

About CID 87881562

CID 87881562 (PubChem CID 87881562) has the molecular formula C52H55AsN9O8S and a molecular weight of 1041.06 g/mol.

Molecular Properties

Compound NameCID 87881562
PubChem CID87881562
Molecular FormulaC52H55AsN9O8S
Molecular Weight1041.06 g/mol
Exact Mass1040.31
IUPAC Name—
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC.CCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[As]c1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C28H32N4O3S.C24H23AsN5O5/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-15-14(11-29-12-22(28-13-29)30(32)33)6-5-7-18(15)25-23-16-8-20(34-2)21(35-3)9-19(16)27-10-17(23)24(26)31/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);5-10,12-13H,4,11H2,1-3H3,(H2,26,31)
InChIKeyRRXAYEUMSIDNLZ-UHFFFAOYSA-N
XLogP7.51
TPSA233.90 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.06
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87881562?
The IUPAC name of CID 87881562 (CID 87881562) is not available.
What is the SMILES notation for CID 87881562?
The canonical SMILES for CID 87881562 is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC.CCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1[As]c1c(C(N)=O)cnc2cc(OC)c(OC)cc12.
What is the InChIKey of CID 87881562?
The InChIKey is RRXAYEUMSIDNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.C24H23AsN5O5/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-15-14(11-29-12-22(28-13-29)30(32)33)6-5-7-18(15)25-23-16-8-20(34-2)21(35-3)9-19(16)27-10-17(23)24(26)31/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);5-10,12-13H,4,11H2,1-3H3,(H2,26,31).
What are the key properties of CID 87881562?
CID 87881562 has a molecular weight of 1041.06 g/mol, XLogP of 7.51, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87881562 is sourced from PubChem (CID 87881562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).