CID 57091637

C36H32BN2Si — CID 57091637

IUPAC—
SMILESCc1cccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H32BN2Si/c1-29-15-14-24-34(27-29)40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)28-39-26-25-38-36(39)37-35(30-16-6-2-7-17-30)31-18-8-3-9-19-31/h2-27,35H,28H2,1H3
InChIKeyGKJDMZHBZRVBDQ-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.02
Rot. Bonds9

About CID 57091637

CID 57091637 (PubChem CID 57091637) has the molecular formula C36H32BN2Si and a molecular weight of 531.56 g/mol.

Molecular Properties

Compound NameCID 57091637
PubChem CID57091637
Molecular FormulaC36H32BN2Si
Molecular Weight531.56 g/mol
Exact Mass531.24
IUPAC Name—
SMILESCc1cccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H32BN2Si/c1-29-15-14-24-34(27-29)40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)28-39-26-25-38-36(39)37-35(30-16-6-2-7-17-30)31-18-8-3-9-19-31/h2-27,35H,28H2,1H3
InChIKeyGKJDMZHBZRVBDQ-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57091637?
The IUPAC name of CID 57091637 (CID 57091637) is not available.
What is the SMILES notation for CID 57091637?
The canonical SMILES for CID 57091637 is Cc1cccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of CID 57091637?
The InChIKey is GKJDMZHBZRVBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BN2Si/c1-29-15-14-24-34(27-29)40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)28-39-26-25-38-36(39)37-35(30-16-6-2-7-17-30)31-18-8-3-9-19-31/h2-27,35H,28H2,1H3.
What are the key properties of CID 57091637?
CID 57091637 has a molecular weight of 531.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57091637 is sourced from PubChem (CID 57091637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).