CID 156650961

C23H20B3N3O5 — CID 156650961

IUPAC—
SMILES[B]C([B])(c1n[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20B3N3O5/c1-21(2)22(3,4)34-26(33-21)12-9-10-13-16(11-12)17(27-28-18(13)30)23(24,25)29-19(31)14-7-5-6-8-15(14)20(29)32/h5-11H,1-4H3,(H,28,30)
InChIKeyGCDLFRRFFDSEFE-UHFFFAOYSA-N
MW450.87 g/mol
LogP0.97
Rot. Bonds3

About CID 156650961

CID 156650961 (PubChem CID 156650961) has the molecular formula C23H20B3N3O5 and a molecular weight of 450.87 g/mol.

Molecular Properties

Compound NameCID 156650961
PubChem CID156650961
Molecular FormulaC23H20B3N3O5
Molecular Weight450.87 g/mol
Exact Mass451.17
IUPAC Name—
SMILES[B]C([B])(c1n[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20B3N3O5/c1-21(2)22(3,4)34-26(33-21)12-9-10-13-16(11-12)17(27-28-18(13)30)23(24,25)29-19(31)14-7-5-6-8-15(14)20(29)32/h5-11H,1-4H3,(H,28,30)
InChIKeyGCDLFRRFFDSEFE-UHFFFAOYSA-N
XLogP0.97
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156650961?
The IUPAC name of CID 156650961 (CID 156650961) is not available.
What is the SMILES notation for CID 156650961?
The canonical SMILES for CID 156650961 is [B]C([B])(c1n[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 156650961?
The InChIKey is GCDLFRRFFDSEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20B3N3O5/c1-21(2)22(3,4)34-26(33-21)12-9-10-13-16(11-12)17(27-28-18(13)30)23(24,25)29-19(31)14-7-5-6-8-15(14)20(29)32/h5-11H,1-4H3,(H,28,30).
What are the key properties of CID 156650961?
CID 156650961 has a molecular weight of 450.87 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156650961 is sourced from PubChem (CID 156650961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).