CID 11968265

C39H50AsFe2N10O5+5 — CID 11968265

IUPAC—
SMILESCO.CO.C[As](C)(O)O.OC(CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1)CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1.[Fe+2].[Fe+3]
InChIInChI=1S/C35H34N10O.C2H8AsO2.2CH4O.2Fe/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35;1-3(2,4)5;2*1-2;;/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43);4-5H,1-2H3;2*2H,1H3;;/q;;;;+2;+3
InChIKeyBUIURRVASOQGNX-UHFFFAOYSA-N
MW925.51 g/mol
LogP4.14
Rot. Bonds12

About CID 11968265

CID 11968265 (PubChem CID 11968265) has the molecular formula C39H50AsFe2N10O5+5 and a molecular weight of 925.51 g/mol.

Molecular Properties

Compound NameCID 11968265
PubChem CID11968265
Molecular FormulaC39H50AsFe2N10O5+5
Molecular Weight925.51 g/mol
Exact Mass925.19
IUPAC Name—
SMILESCO.CO.C[As](C)(O)O.OC(CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1)CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1.[Fe+2].[Fe+3]
InChIInChI=1S/C35H34N10O.C2H8AsO2.2CH4O.2Fe/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35;1-3(2,4)5;2*1-2;;/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43);4-5H,1-2H3;2*2H,1H3;;/q;;;;+2;+3
InChIKeyBUIURRVASOQGNX-UHFFFAOYSA-N
XLogP4.14
TPSA222.35 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.51
LogP ≤ 54.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11968265?
The IUPAC name of CID 11968265 (CID 11968265) is not available.
What is the SMILES notation for CID 11968265?
The canonical SMILES for CID 11968265 is CO.CO.C[As](C)(O)O.OC(CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1)CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1.[Fe+2].[Fe+3].
What is the InChIKey of CID 11968265?
The InChIKey is BUIURRVASOQGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10O.C2H8AsO2.2CH4O.2Fe/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35;1-3(2,4)5;2*1-2;;/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43);4-5H,1-2H3;2*2H,1H3;;/q;;;;+2;+3.
What are the key properties of CID 11968265?
CID 11968265 has a molecular weight of 925.51 g/mol, XLogP of 4.14, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11968265 is sourced from PubChem (CID 11968265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).