1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea

C38H50N2O4P2Si — CID 101180707

IUPAC1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C38H50N2O4P2Si/c1-4-42-47(43-5-2,44-6-3)33-19-28-39-38(41)40(29-31-45(34-20-11-7-12-21-34)35-22-13-8-14-23-35)30-32-46(36-24-15-9-16-25-36)37-26-17-10-18-27-37/h7-18,20-27H,4-6,19,28-33H2,1-3H3,(H,39,41)
InChIKeyRNYJRYYFAPNFIR-UHFFFAOYSA-N
MW688.86 g/mol
LogP6.70
Rot. Bonds20

About 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea

1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea (PubChem CID 101180707) has the molecular formula C38H50N2O4P2Si and a molecular weight of 688.86 g/mol. Its IUPAC name is 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Name1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea
PubChem CID101180707
Molecular FormulaC38H50N2O4P2Si
Molecular Weight688.86 g/mol
Exact Mass688.30
IUPAC Name1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C38H50N2O4P2Si/c1-4-42-47(43-5-2,44-6-3)33-19-28-39-38(41)40(29-31-45(34-20-11-7-12-21-34)35-22-13-8-14-23-35)30-32-46(36-24-15-9-16-25-36)37-26-17-10-18-27-37/h7-18,20-27H,4-6,19,28-33H2,1-3H3,(H,39,41)
InChIKeyRNYJRYYFAPNFIR-UHFFFAOYSA-N
XLogP6.70
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea (CID 101180707) is 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea is CCO[Si](CCCNC(=O)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1)(OCC)OCC.
What is the InChIKey of 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea?
The InChIKey is RNYJRYYFAPNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O4P2Si/c1-4-42-47(43-5-2,44-6-3)33-19-28-39-38(41)40(29-31-45(34-20-11-7-12-21-34)35-22-13-8-14-23-35)30-32-46(36-24-15-9-16-25-36)37-26-17-10-18-27-37/h7-18,20-27H,4-6,19,28-33H2,1-3H3,(H,39,41).
What are the key properties of 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea?
1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea has a molecular weight of 688.86 g/mol, XLogP of 6.70, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-diphenylphosphanylethyl)-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 101180707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).