(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine

C40H54BrNO2Si2 — CID 11686302

IUPAC(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H54BrNO2Si2/c1-38(2,3)45(7,8)43-30-35(28-31-26-27-37(36(41)29-31)44-46(9,10)39(4,5)6)42-40(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-27,29,35,42H,28,30H2,1-10H3/t35-/m1/s1
InChIKeyPSRUDJFZMBJEKB-PGUFJCEWSA-N
MW716.95 g/mol
LogP11.35
Rot. Bonds12

About (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine

(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine (PubChem CID 11686302) has the molecular formula C40H54BrNO2Si2 and a molecular weight of 716.95 g/mol. Its IUPAC name is (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
PubChem CID11686302
Molecular FormulaC40H54BrNO2Si2
Molecular Weight716.95 g/mol
Exact Mass715.29
IUPAC Name(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H54BrNO2Si2/c1-38(2,3)45(7,8)43-30-35(28-31-26-27-37(36(41)29-31)44-46(9,10)39(4,5)6)42-40(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-27,29,35,42H,28,30H2,1-10H3/t35-/m1/s1
InChIKeyPSRUDJFZMBJEKB-PGUFJCEWSA-N
XLogP11.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine?
The IUPAC name of (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine (CID 11686302) is (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine.
What is the SMILES notation for (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine?
The canonical SMILES for (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine is CC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine?
The InChIKey is PSRUDJFZMBJEKB-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H54BrNO2Si2/c1-38(2,3)45(7,8)43-30-35(28-31-26-27-37(36(41)29-31)44-46(9,10)39(4,5)6)42-40(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-27,29,35,42H,28,30H2,1-10H3/t35-/m1/s1.
What are the key properties of (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine?
(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine has a molecular weight of 716.95 g/mol, XLogP of 11.35, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine is sourced from PubChem (CID 11686302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).