CID 88515352

C35H35BCl2N2 — CID 88515352

IUPAC—
SMILESCCC(CCc1cncn1CCc1ccccc1)c1ccccc1.[B]C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C22H26N2.C13H9BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;14-13(9-5-1-3-7-11(9)15)10-6-2-4-8-12(10)16/h3-12,17-18,20H,2,13-16H2,1H3;1-8,13H
InChIKeyVAUVWODPDWDBAY-UHFFFAOYSA-N
MW565.40 g/mol
LogP9.50
Rot. Bonds10

About CID 88515352

CID 88515352 (PubChem CID 88515352) has the molecular formula C35H35BCl2N2 and a molecular weight of 565.40 g/mol.

Molecular Properties

Compound NameCID 88515352
PubChem CID88515352
Molecular FormulaC35H35BCl2N2
Molecular Weight565.40 g/mol
Exact Mass564.23
IUPAC Name—
SMILESCCC(CCc1cncn1CCc1ccccc1)c1ccccc1.[B]C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C22H26N2.C13H9BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;14-13(9-5-1-3-7-11(9)15)10-6-2-4-8-12(10)16/h3-12,17-18,20H,2,13-16H2,1H3;1-8,13H
InChIKeyVAUVWODPDWDBAY-UHFFFAOYSA-N
XLogP9.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.40
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88515352?
The IUPAC name of CID 88515352 (CID 88515352) is not available.
What is the SMILES notation for CID 88515352?
The canonical SMILES for CID 88515352 is CCC(CCc1cncn1CCc1ccccc1)c1ccccc1.[B]C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of CID 88515352?
The InChIKey is VAUVWODPDWDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.C13H9BCl2/c1-2-20(21-11-7-4-8-12-21)13-14-22-17-23-18-24(22)16-15-19-9-5-3-6-10-19;14-13(9-5-1-3-7-11(9)15)10-6-2-4-8-12(10)16/h3-12,17-18,20H,2,13-16H2,1H3;1-8,13H.
What are the key properties of CID 88515352?
CID 88515352 has a molecular weight of 565.40 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515352 is sourced from PubChem (CID 88515352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).