CID 88889052

C26H26BN3O2 — CID 88889052

IUPAC—
SMILES[B]c1cc(C(=O)NCc2c(C)cc(Cc3ccccc3)[nH]c2=O)c2ccn(C(C)C)c2c1
InChIInChI=1S/C26H26BN3O2/c1-16(2)30-10-9-21-22(13-19(27)14-24(21)30)25(31)28-15-23-17(3)11-20(29-26(23)32)12-18-7-5-4-6-8-18/h4-11,13-14,16H,12,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyGHQWUVJFVLQENU-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.53
Rot. Bonds6

About CID 88889052

CID 88889052 (PubChem CID 88889052) has the molecular formula C26H26BN3O2 and a molecular weight of 423.33 g/mol.

Molecular Properties

Compound NameCID 88889052
PubChem CID88889052
Molecular FormulaC26H26BN3O2
Molecular Weight423.33 g/mol
Exact Mass423.21
IUPAC Name—
SMILES[B]c1cc(C(=O)NCc2c(C)cc(Cc3ccccc3)[nH]c2=O)c2ccn(C(C)C)c2c1
InChIInChI=1S/C26H26BN3O2/c1-16(2)30-10-9-21-22(13-19(27)14-24(21)30)25(31)28-15-23-17(3)11-20(29-26(23)32)12-18-7-5-4-6-8-18/h4-11,13-14,16H,12,15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyGHQWUVJFVLQENU-UHFFFAOYSA-N
XLogP3.53
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 88889052?
The IUPAC name of CID 88889052 (CID 88889052) is not available.
What is the SMILES notation for CID 88889052?
The canonical SMILES for CID 88889052 is [B]c1cc(C(=O)NCc2c(C)cc(Cc3ccccc3)[nH]c2=O)c2ccn(C(C)C)c2c1.
What is the InChIKey of CID 88889052?
The InChIKey is GHQWUVJFVLQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BN3O2/c1-16(2)30-10-9-21-22(13-19(27)14-24(21)30)25(31)28-15-23-17(3)11-20(29-26(23)32)12-18-7-5-4-6-8-18/h4-11,13-14,16H,12,15H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of CID 88889052?
CID 88889052 has a molecular weight of 423.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88889052 is sourced from PubChem (CID 88889052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).