CID 145093303

C21H13B3Cl2N2O2 — CID 145093303

IUPAC—
SMILES[B]C([B])([B])Oc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(C)[nH]3)o2)cc1Cl
InChIInChI=1S/C21H13B3Cl2N2O2/c1-11-19(12-2-5-14(25)6-3-12)28-20(27-11)18-9-8-16(29-18)13-4-7-17(15(26)10-13)30-21(22,23)24/h2-10H,1H3,(H,27,28)
InChIKeyIBHNKEKEKQOLRD-UHFFFAOYSA-N
MW428.69 g/mol
LogP5.11
Rot. Bonds5

About CID 145093303

CID 145093303 (PubChem CID 145093303) has the molecular formula C21H13B3Cl2N2O2 and a molecular weight of 428.69 g/mol.

Molecular Properties

Compound NameCID 145093303
PubChem CID145093303
Molecular FormulaC21H13B3Cl2N2O2
Molecular Weight428.69 g/mol
Exact Mass428.06
IUPAC Name—
SMILES[B]C([B])([B])Oc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(C)[nH]3)o2)cc1Cl
InChIInChI=1S/C21H13B3Cl2N2O2/c1-11-19(12-2-5-14(25)6-3-12)28-20(27-11)18-9-8-16(29-18)13-4-7-17(15(26)10-13)30-21(22,23)24/h2-10H,1H3,(H,27,28)
InChIKeyIBHNKEKEKQOLRD-UHFFFAOYSA-N
XLogP5.11
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
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 145093303?
The IUPAC name of CID 145093303 (CID 145093303) is not available.
What is the SMILES notation for CID 145093303?
The canonical SMILES for CID 145093303 is [B]C([B])([B])Oc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(C)[nH]3)o2)cc1Cl.
What is the InChIKey of CID 145093303?
The InChIKey is IBHNKEKEKQOLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13B3Cl2N2O2/c1-11-19(12-2-5-14(25)6-3-12)28-20(27-11)18-9-8-16(29-18)13-4-7-17(15(26)10-13)30-21(22,23)24/h2-10H,1H3,(H,27,28).
What are the key properties of CID 145093303?
CID 145093303 has a molecular weight of 428.69 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145093303 is sourced from PubChem (CID 145093303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).