CID 158070521

C36H33BN2OSi — CID 158070521

IUPAC—
SMILESCOc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2OSi.C13H11B/c1-26-21-12-14-22(15-13-21)27-23(25-17-16-24-18-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,27H2,1H3;1-10,13H
InChIKeyAZSCWTRJFDMYFM-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.08
Rot. Bonds8

About CID 158070521

CID 158070521 (PubChem CID 158070521) has the molecular formula C36H33BN2OSi and a molecular weight of 548.57 g/mol.

Molecular Properties

Compound NameCID 158070521
PubChem CID158070521
Molecular FormulaC36H33BN2OSi
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name—
SMILESCOc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2OSi.C13H11B/c1-26-21-12-14-22(15-13-21)27-23(25-17-16-24-18-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,27H2,1H3;1-10,13H
InChIKeyAZSCWTRJFDMYFM-UHFFFAOYSA-N
XLogP6.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[imidazol-1-yl-bis(4-methoxyphenyl)methyl]-phenylsilane
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CID 159427605
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CID 160574681
CID 173368162
CID 173368162
cyclopropyl(diphenyl)borane;[imidazol-1-yl(diphenyl)methyl]-(4-methylphenyl)silane
CID 158834428
ethenyl(diphenyl)borane;[imidazol-1-yl(diphenyl)methyl]-(4-pentylphenyl)silane
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[imidazol-1-yl(diphenyl)methyl]-(3-methylbut-1-enyl)silane;triphenylborane
CID 159254824
hex-4-en-2-yl-[imidazol-1-yl(diphenyl)methyl]silane
CID 158037076
cyclopropyl(diphenyl)borane;[imidazol-1-yl(diphenyl)methyl]-(3-propoxyphenyl)silane
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[bis(3-butylphenyl)-imidazol-1-ylmethyl]-phenylsilane;triphenylborane
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Frequently Asked Questions

What is the IUPAC name of CID 158070521?
The IUPAC name of CID 158070521 (CID 158070521) is not available.
What is the SMILES notation for CID 158070521?
The canonical SMILES for CID 158070521 is COc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 158070521?
The InChIKey is AZSCWTRJFDMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OSi.C13H11B/c1-26-21-12-14-22(15-13-21)27-23(25-17-16-24-18-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-18H,27H2,1H3;1-10,13H.
What are the key properties of CID 158070521?
CID 158070521 has a molecular weight of 548.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158070521 is sourced from PubChem (CID 158070521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).