CID 138962948

C28H24NO3P+ — CID 138962948

IUPAC—
SMILESCC[P+]1(OC)C(c2ccccc2)=C[C](N2C(=O)c3ccccc3C2=O)C=C1c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-3-33(32-2)25(20-12-6-4-7-13-20)18-22(19-26(33)21-14-8-5-9-15-21)29-27(30)23-16-10-11-17-24(23)28(29)31/h4-19H,3H2,1-2H3/q+1
InChIKeyCWVKSYDAKFOMED-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.51
Rot. Bonds5

About CID 138962948

CID 138962948 (PubChem CID 138962948) has the molecular formula C28H24NO3P+ and a molecular weight of 453.48 g/mol.

Molecular Properties

Compound NameCID 138962948
PubChem CID138962948
Molecular FormulaC28H24NO3P+
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name—
SMILESCC[P+]1(OC)C(c2ccccc2)=C[C](N2C(=O)c3ccccc3C2=O)C=C1c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-3-33(32-2)25(20-12-6-4-7-13-20)18-22(19-26(33)21-14-8-5-9-15-21)29-27(30)23-16-10-11-17-24(23)28(29)31/h4-19H,3H2,1-2H3/q+1
InChIKeyCWVKSYDAKFOMED-UHFFFAOYSA-N
XLogP6.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138962948?
The IUPAC name of CID 138962948 (CID 138962948) is not available.
What is the SMILES notation for CID 138962948?
The canonical SMILES for CID 138962948 is CC[P+]1(OC)C(c2ccccc2)=C[C](N2C(=O)c3ccccc3C2=O)C=C1c1ccccc1.
What is the InChIKey of CID 138962948?
The InChIKey is CWVKSYDAKFOMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO3P/c1-3-33(32-2)25(20-12-6-4-7-13-20)18-22(19-26(33)21-14-8-5-9-15-21)29-27(30)23-16-10-11-17-24(23)28(29)31/h4-19H,3H2,1-2H3/q+1.
What are the key properties of CID 138962948?
CID 138962948 has a molecular weight of 453.48 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138962948 is sourced from PubChem (CID 138962948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).