CID 159576882

C30H27BF2N2Si — CID 159576882

IUPAC—
SMILESFc1ccc(C([SiH2]Cn2ccnc2)c2ccc(F)cc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2N2Si.C13H11B/c18-15-5-1-13(2-6-15)17(14-3-7-16(19)8-4-14)22-12-21-10-9-20-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-11,17H,12,22H2;1-10,13H
InChIKeyYMAWZYCISYSUTH-UHFFFAOYSA-N
MW492.45 g/mol
LogP6.02
Rot. Bonds7

About CID 159576882

CID 159576882 (PubChem CID 159576882) has the molecular formula C30H27BF2N2Si and a molecular weight of 492.45 g/mol.

Molecular Properties

Compound NameCID 159576882
PubChem CID159576882
Molecular FormulaC30H27BF2N2Si
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name—
SMILESFc1ccc(C([SiH2]Cn2ccnc2)c2ccc(F)cc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2N2Si.C13H11B/c18-15-5-1-13(2-6-15)17(14-3-7-16(19)8-4-14)22-12-21-10-9-20-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-11,17H,12,22H2;1-10,13H
InChIKeyYMAWZYCISYSUTH-UHFFFAOYSA-N
XLogP6.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(4-fluorophenyl)-(2-imidazol-1-ylethyl)silane
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benzhydryl 2-imidazol-1-ylacetate
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CID 159427605
1-(4-fluorophenyl)-1-[imidazol-1-yl(phenyl)methyl]hydrazine
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CID 88515342
CID 88515342
N-(1-benzofuran-3-ylmethyl)-1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
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Frequently Asked Questions

What is the IUPAC name of CID 159576882?
The IUPAC name of CID 159576882 (CID 159576882) is not available.
What is the SMILES notation for CID 159576882?
The canonical SMILES for CID 159576882 is Fc1ccc(C([SiH2]Cn2ccnc2)c2ccc(F)cc2)cc1.[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159576882?
The InChIKey is YMAWZYCISYSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2Si.C13H11B/c18-15-5-1-13(2-6-15)17(14-3-7-16(19)8-4-14)22-12-21-10-9-20-11-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-11,17H,12,22H2;1-10,13H.
What are the key properties of CID 159576882?
CID 159576882 has a molecular weight of 492.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159576882 is sourced from PubChem (CID 159576882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).