CID 57300089

C43H46BN2Si — CID 57300089

IUPAC—
SMILESCC(C)Cc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C43H46BN2Si/c1-33(2)30-35-20-24-40(25-21-35)47(39-18-12-7-13-19-39,41-26-22-36(23-27-41)31-34(3)4)32-46-29-28-45-43(46)44-42(37-14-8-5-9-15-37)38-16-10-6-11-17-38/h5-29,33-34,42H,30-32H2,1-4H3
InChIKeyWRZIFQPQXLASNB-UHFFFAOYSA-N
MW629.75 g/mol
LogP7.11
Rot. Bonds13

About CID 57300089

CID 57300089 (PubChem CID 57300089) has the molecular formula C43H46BN2Si and a molecular weight of 629.75 g/mol.

Molecular Properties

Compound NameCID 57300089
PubChem CID57300089
Molecular FormulaC43H46BN2Si
Molecular Weight629.75 g/mol
Exact Mass629.35
IUPAC Name—
SMILESCC(C)Cc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C43H46BN2Si/c1-33(2)30-35-20-24-40(25-21-35)47(39-18-12-7-13-19-39,41-26-22-36(23-27-41)31-34(3)4)32-46-29-28-45-43(46)44-42(37-14-8-5-9-15-37)38-16-10-6-11-17-38/h5-29,33-34,42H,30-32H2,1-4H3
InChIKeyWRZIFQPQXLASNB-UHFFFAOYSA-N
XLogP7.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 57.11
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 57300089?
The IUPAC name of CID 57300089 (CID 57300089) is not available.
What is the SMILES notation for CID 57300089?
The canonical SMILES for CID 57300089 is CC(C)Cc1ccc([Si](Cn2ccnc2[B]C(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of CID 57300089?
The InChIKey is WRZIFQPQXLASNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46BN2Si/c1-33(2)30-35-20-24-40(25-21-35)47(39-18-12-7-13-19-39,41-26-22-36(23-27-41)31-34(3)4)32-46-29-28-45-43(46)44-42(37-14-8-5-9-15-37)38-16-10-6-11-17-38/h5-29,33-34,42H,30-32H2,1-4H3.
What are the key properties of CID 57300089?
CID 57300089 has a molecular weight of 629.75 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57300089 is sourced from PubChem (CID 57300089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).