tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane

C31H37BN2OSi — CID 101476145

IUPACtert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane
SMILESCc1ccc(-c2ccc(B3Nc4cccc5cccc(c45)N3CCO[Si](C)(C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H37BN2OSi/c1-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-33-28-11-7-9-26-10-8-12-29(30(26)28)34(32)21-22-35-36(5,6)31(2,3)4/h7-20,33H,21-22H2,1-6H3
InChIKeyGREPWOJBOZHAST-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.46
Rot. Bonds6

About tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane

tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane (PubChem CID 101476145) has the molecular formula C31H37BN2OSi and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane
PubChem CID101476145
Molecular FormulaC31H37BN2OSi
Molecular Weight492.55 g/mol
Exact Mass492.28
IUPAC Nametert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane
SMILESCc1ccc(-c2ccc(B3Nc4cccc5cccc(c45)N3CCO[Si](C)(C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H37BN2OSi/c1-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-33-28-11-7-9-26-10-8-12-29(30(26)28)34(32)21-22-35-36(5,6)31(2,3)4/h7-20,33H,21-22H2,1-6H3
InChIKeyGREPWOJBOZHAST-UHFFFAOYSA-N
XLogP7.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane (CID 101476145) is tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane is Cc1ccc(-c2ccc(B3Nc4cccc5cccc(c45)N3CCO[Si](C)(C)C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane?
The InChIKey is GREPWOJBOZHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BN2OSi/c1-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-33-28-11-7-9-26-10-8-12-29(30(26)28)34(32)21-22-35-36(5,6)31(2,3)4/h7-20,33H,21-22H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane?
tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane has a molecular weight of 492.55 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[3-[4-(4-methylphenyl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]ethoxy]silane is sourced from PubChem (CID 101476145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).