CID 123550015

C33H32BN2Si — CID 123550015

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

About CID 123550015

CID 123550015 (PubChem CID 123550015) has the molecular formula C33H32BN2Si and a molecular weight of 495.53 g/mol.

Molecular Properties

Compound NameCID 123550015
PubChem CID123550015
Molecular FormulaC33H32BN2Si
Molecular Weight495.53 g/mol
Exact Mass495.24
IUPAC Name—
SMILESCC(=C[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32BN2Si/c1-26(31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-37-25-36-23-22-35-33(36)34-32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-24,31-32H,25,37H2,1H3
InChIKeyCMWBWLMKCSTTIR-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 123550015?
The IUPAC name of CID 123550015 (CID 123550015) is not available.
What is the SMILES notation for CID 123550015?
The canonical SMILES for CID 123550015 is CC(=C[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 123550015?
The InChIKey is CMWBWLMKCSTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BN2Si/c1-26(31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-37-25-36-23-22-35-33(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 123550015?
CID 123550015 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 123550015 is sourced from PubChem (CID 123550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).