phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane

C31H42BNO3Si — CID 159219398

IUPACphenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC1CCC(c2ccccc2)=Cc2cccnc21)(C(C)C)C(C)C.OB(O)c1ccccc1
InChIInChI=1S/C25H35NOSi.C6H7BO2/c1-18(2)28(19(3)4,20(5)6)27-24-15-14-22(21-11-8-7-9-12-21)17-23-13-10-16-26-25(23)24;8-7(9)6-4-2-1-3-5-6/h7-13,16-20,24H,14-15H2,1-6H3;1-5,8-9H
InChIKeyKRMKKJLJQKXVKY-UHFFFAOYSA-N
MW515.58 g/mol
LogP7.02
Rot. Bonds7

About phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane

phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane (PubChem CID 159219398) has the molecular formula C31H42BNO3Si and a molecular weight of 515.58 g/mol. Its IUPAC name is phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Namephenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane
PubChem CID159219398
Molecular FormulaC31H42BNO3Si
Molecular Weight515.58 g/mol
Exact Mass515.30
IUPAC Namephenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC1CCC(c2ccccc2)=Cc2cccnc21)(C(C)C)C(C)C.OB(O)c1ccccc1
InChIInChI=1S/C25H35NOSi.C6H7BO2/c1-18(2)28(19(3)4,20(5)6)27-24-15-14-22(21-11-8-7-9-12-21)17-23-13-10-16-26-25(23)24;8-7(9)6-4-2-1-3-5-6/h7-13,16-20,24H,14-15H2,1-6H3;1-5,8-9H
InChIKeyKRMKKJLJQKXVKY-UHFFFAOYSA-N
XLogP7.02
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane?
The IUPAC name of phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane (CID 159219398) is phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane.
What is the SMILES notation for phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane?
The canonical SMILES for phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane is CC(C)[Si](OC1CCC(c2ccccc2)=Cc2cccnc21)(C(C)C)C(C)C.OB(O)c1ccccc1.
What is the InChIKey of phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane?
The InChIKey is KRMKKJLJQKXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NOSi.C6H7BO2/c1-18(2)28(19(3)4,20(5)6)27-24-15-14-22(21-11-8-7-9-12-21)17-23-13-10-16-26-25(23)24;8-7(9)6-4-2-1-3-5-6/h7-13,16-20,24H,14-15H2,1-6H3;1-5,8-9H.
What are the key properties of phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane?
phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane has a molecular weight of 515.58 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylboronic acid;(6-phenyl-8,9-dihydro-7H-cyclohepta[b]pyridin-9-yl)oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 159219398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).