CID 67395538

C26H20B2Cl2O3 — CID 67395538

IUPAC—
SMILESCc1ccc(Cl)cc1-c1cccc(Oc2cccc(-c3cc(Cl)ccc3C)c2[B]O)c1[B]O
InChIInChI=1S/C26H20B2Cl2O3/c1-15-9-11-17(29)13-21(15)19-5-3-7-23(25(19)27-31)33-24-8-4-6-20(26(24)28-32)22-14-18(30)12-10-16(22)2/h3-14,31-32H,1-2H3
InChIKeyHAPJLRRWSIFKIG-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.21
Rot. Bonds6

About CID 67395538

CID 67395538 (PubChem CID 67395538) has the molecular formula C26H20B2Cl2O3 and a molecular weight of 472.97 g/mol.

Molecular Properties

Compound NameCID 67395538
PubChem CID67395538
Molecular FormulaC26H20B2Cl2O3
Molecular Weight472.97 g/mol
Exact Mass472.10
IUPAC Name—
SMILESCc1ccc(Cl)cc1-c1cccc(Oc2cccc(-c3cc(Cl)ccc3C)c2[B]O)c1[B]O
InChIInChI=1S/C26H20B2Cl2O3/c1-15-9-11-17(29)13-21(15)19-5-3-7-23(25(19)27-31)33-24-8-4-6-20(26(24)28-32)22-14-18(30)12-10-16(22)2/h3-14,31-32H,1-2H3
InChIKeyHAPJLRRWSIFKIG-UHFFFAOYSA-N
XLogP5.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.21
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 67395538?
The IUPAC name of CID 67395538 (CID 67395538) is not available.
What is the SMILES notation for CID 67395538?
The canonical SMILES for CID 67395538 is Cc1ccc(Cl)cc1-c1cccc(Oc2cccc(-c3cc(Cl)ccc3C)c2[B]O)c1[B]O.
What is the InChIKey of CID 67395538?
The InChIKey is HAPJLRRWSIFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20B2Cl2O3/c1-15-9-11-17(29)13-21(15)19-5-3-7-23(25(19)27-31)33-24-8-4-6-20(26(24)28-32)22-14-18(30)12-10-16(22)2/h3-14,31-32H,1-2H3.
What are the key properties of CID 67395538?
CID 67395538 has a molecular weight of 472.97 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67395538 is sourced from PubChem (CID 67395538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).