CID 123407185

C33H32BN2Si — CID 123407185

IUPAC—
SMILESCC(=CC(c1ccccc1)c1ccccc1)[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32BN2Si/c1-26(24-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)37-25-36-23-22-35-33(36)34-32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,31-32H,25,37H2,1H3
InChIKeySOXWUHPVGWBNIG-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.86
Rot. Bonds10

About CID 123407185

CID 123407185 (PubChem CID 123407185) has the molecular formula C33H32BN2Si and a molecular weight of 495.53 g/mol.

Molecular Properties

Compound NameCID 123407185
PubChem CID123407185
Molecular FormulaC33H32BN2Si
Molecular Weight495.53 g/mol
Exact Mass495.24
IUPAC Name—
SMILESCC(=CC(c1ccccc1)c1ccccc1)[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32BN2Si/c1-26(24-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)37-25-36-23-22-35-33(36)34-32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,31-32H,25,37H2,1H3
InChIKeySOXWUHPVGWBNIG-UHFFFAOYSA-N
XLogP5.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.86
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 123407185?
The IUPAC name of CID 123407185 (CID 123407185) is not available.
What is the SMILES notation for CID 123407185?
The canonical SMILES for CID 123407185 is CC(=CC(c1ccccc1)c1ccccc1)[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 123407185?
The InChIKey is SOXWUHPVGWBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BN2Si/c1-26(24-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)37-25-36-23-22-35-33(36)34-32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,31-32H,25,37H2,1H3.
What are the key properties of CID 123407185?
CID 123407185 has a molecular weight of 495.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123407185 is sourced from PubChem (CID 123407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).