tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite

C51H84N3O3P — CID 139990791

IUPACtris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite
SMILESCC(C)(C)c1cc(COP(OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)cc(C(C)(C)C)c1CCN
InChIInChI=1S/C51H84N3O3P/c1-46(2,3)40-25-34(26-41(47(4,5)6)37(40)19-22-52)31-55-58(56-32-35-27-42(48(7,8)9)38(20-23-53)43(28-35)49(10,11)12)57-33-36-29-44(50(13,14)15)39(21-24-54)45(30-36)51(16,17)18/h25-30H,19-24,31-33,52-54H2,1-18H3
InChIKeyPIDRKZKEXVDUMV-UHFFFAOYSA-N
MW818.22 g/mol
LogP12.15
Rot. Bonds15

About tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite

tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite (PubChem CID 139990791) has the molecular formula C51H84N3O3P and a molecular weight of 818.22 g/mol. Its IUPAC name is tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite.

Molecular Properties

Compound Nametris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite
PubChem CID139990791
Molecular FormulaC51H84N3O3P
Molecular Weight818.22 g/mol
Exact Mass817.63
IUPAC Nametris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite
SMILESCC(C)(C)c1cc(COP(OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)cc(C(C)(C)C)c1CCN
InChIInChI=1S/C51H84N3O3P/c1-46(2,3)40-25-34(26-41(47(4,5)6)37(40)19-22-52)31-55-58(56-32-35-27-42(48(7,8)9)38(20-23-53)43(28-35)49(10,11)12)57-33-36-29-44(50(13,14)15)39(21-24-54)45(30-36)51(16,17)18/h25-30H,19-24,31-33,52-54H2,1-18H3
InChIKeyPIDRKZKEXVDUMV-UHFFFAOYSA-N
XLogP12.15
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.22
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite?
The IUPAC name of tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite (CID 139990791) is tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite.
What is the SMILES notation for tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite?
The canonical SMILES for tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite is CC(C)(C)c1cc(COP(OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)OCc2cc(C(C)(C)C)c(CCN)c(C(C)(C)C)c2)cc(C(C)(C)C)c1CCN.
What is the InChIKey of tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite?
The InChIKey is PIDRKZKEXVDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84N3O3P/c1-46(2,3)40-25-34(26-41(47(4,5)6)37(40)19-22-52)31-55-58(56-32-35-27-42(48(7,8)9)38(20-23-53)43(28-35)49(10,11)12)57-33-36-29-44(50(13,14)15)39(21-24-54)45(30-36)51(16,17)18/h25-30H,19-24,31-33,52-54H2,1-18H3.
What are the key properties of tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite?
tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite has a molecular weight of 818.22 g/mol, XLogP of 12.15, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-(2-aminoethyl)-3,5-ditert-butylphenyl]methyl] phosphite is sourced from PubChem (CID 139990791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).