4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

C32H40BNO3Si — CID 139050325

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3cccc4ccccc34)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C32H40BNO3Si/c1-30(2,3)38(8,9)35-29-25-19-13-12-18-24(25)28(34)26(23-20-14-16-21-15-10-11-17-22(21)23)27(29)33-36-31(4,5)32(6,7)37-33/h10-20H,34H2,1-9H3
InChIKeyPDFNMPOKDJMZSF-UHFFFAOYSA-N
MW525.57 g/mol
LogP7.93
Rot. Bonds4

About 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (PubChem CID 139050325) has the molecular formula C32H40BNO3Si and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
PubChem CID139050325
Molecular FormulaC32H40BNO3Si
Molecular Weight525.57 g/mol
Exact Mass525.29
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCC1(C)OB(c2c(-c3cccc4ccccc34)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C32H40BNO3Si/c1-30(2,3)38(8,9)35-29-25-19-13-12-18-24(25)28(34)26(23-20-14-16-21-15-10-11-17-22(21)23)27(29)33-36-31(4,5)32(6,7)37-33/h10-20H,34H2,1-9H3
InChIKeyPDFNMPOKDJMZSF-UHFFFAOYSA-N
XLogP7.93
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (CID 139050325) is 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is CC1(C)OB(c2c(-c3cccc4ccccc34)c(N)c3ccccc3c2O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The InChIKey is PDFNMPOKDJMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BNO3Si/c1-30(2,3)38(8,9)35-29-25-19-13-12-18-24(25)28(34)26(23-20-14-16-21-15-10-11-17-22(21)23)27(29)33-36-31(4,5)32(6,7)37-33/h10-20H,34H2,1-9H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine has a molecular weight of 525.57 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-naphthalen-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is sourced from PubChem (CID 139050325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).