CID 90345391

C22H28AsN8O — CID 90345391

IUPAC—
SMILESCc1ccn2nc([C@H](C)[As]c3ncnc(N)c3C#N)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C22H28AsN8O/c1-13(2)30-8-6-16(7-9-30)32-22-18-14(3)5-10-31(18)29-21(28-22)15(4)23-19-17(11-24)20(25)27-12-26-19/h5,10,12-13,15-16H,6-9H2,1-4H3,(H2,25,26,27)/t15-/m0/s1
InChIKeyKNFCVFCTXRNWKD-HNNXBMFYSA-N
MW495.44 g/mol
LogP1.62
Rot. Bonds6

About CID 90345391

CID 90345391 (PubChem CID 90345391) has the molecular formula C22H28AsN8O and a molecular weight of 495.44 g/mol.

Molecular Properties

Compound NameCID 90345391
PubChem CID90345391
Molecular FormulaC22H28AsN8O
Molecular Weight495.44 g/mol
Exact Mass495.16
IUPAC Name—
SMILESCc1ccn2nc([C@H](C)[As]c3ncnc(N)c3C#N)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C22H28AsN8O/c1-13(2)30-8-6-16(7-9-30)32-22-18-14(3)5-10-31(18)29-21(28-22)15(4)23-19-17(11-24)20(25)27-12-26-19/h5,10,12-13,15-16H,6-9H2,1-4H3,(H2,25,26,27)/t15-/m0/s1
InChIKeyKNFCVFCTXRNWKD-HNNXBMFYSA-N
XLogP1.62
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90345391?
The IUPAC name of CID 90345391 (CID 90345391) is not available.
What is the SMILES notation for CID 90345391?
The canonical SMILES for CID 90345391 is Cc1ccn2nc([C@H](C)[As]c3ncnc(N)c3C#N)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of CID 90345391?
The InChIKey is KNFCVFCTXRNWKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28AsN8O/c1-13(2)30-8-6-16(7-9-30)32-22-18-14(3)5-10-31(18)29-21(28-22)15(4)23-19-17(11-24)20(25)27-12-26-19/h5,10,12-13,15-16H,6-9H2,1-4H3,(H2,25,26,27)/t15-/m0/s1.
What are the key properties of CID 90345391?
CID 90345391 has a molecular weight of 495.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90345391 is sourced from PubChem (CID 90345391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).