CID 88854428

C23H25ClN5O3P — CID 88854428

IUPAC—
SMILESC=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28)
InChIKeySLWITJUVDNLMPV-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.27
Rot. Bonds8

About CID 88854428

CID 88854428 (PubChem CID 88854428) has the molecular formula C23H25ClN5O3P and a molecular weight of 485.91 g/mol.

Molecular Properties

Compound NameCID 88854428
PubChem CID88854428
Molecular FormulaC23H25ClN5O3P
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC Name—
SMILESC=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28)
InChIKeySLWITJUVDNLMPV-UHFFFAOYSA-N
XLogP3.27
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88854428?
The IUPAC name of CID 88854428 (CID 88854428) is not available.
What is the SMILES notation for CID 88854428?
The canonical SMILES for CID 88854428 is C=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of CID 88854428?
The InChIKey is SLWITJUVDNLMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28).
What are the key properties of CID 88854428?
CID 88854428 has a molecular weight of 485.91 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88854428 is sourced from PubChem (CID 88854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).