2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane

C30H39N4O3P — CID 102225818

IUPAC2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
SMILESCOc1cccc(CN2CCN3CCN(Cc4cccc(OC)c4)P2N(Cc2cccc(OC)c2)CC3)c1
InChIInChI=1S/C30H39N4O3P/c1-35-28-10-4-7-25(19-28)22-32-16-13-31-14-17-33(23-26-8-5-11-29(20-26)36-2)38(32)34(18-15-31)24-27-9-6-12-30(21-27)37-3/h4-12,19-21H,13-18,22-24H2,1-3H3
InChIKeyKUWRTTWMLCAQLY-UHFFFAOYSA-N
MW534.64 g/mol
LogP5.07
Rot. Bonds9

About 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane

2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane (PubChem CID 102225818) has the molecular formula C30H39N4O3P and a molecular weight of 534.64 g/mol. Its IUPAC name is 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane.

Molecular Properties

Compound Name2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
PubChem CID102225818
Molecular FormulaC30H39N4O3P
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane
SMILESCOc1cccc(CN2CCN3CCN(Cc4cccc(OC)c4)P2N(Cc2cccc(OC)c2)CC3)c1
InChIInChI=1S/C30H39N4O3P/c1-35-28-10-4-7-25(19-28)22-32-16-13-31-14-17-33(23-26-8-5-11-29(20-26)36-2)38(32)34(18-15-31)24-27-9-6-12-30(21-27)37-3/h4-12,19-21H,13-18,22-24H2,1-3H3
InChIKeyKUWRTTWMLCAQLY-UHFFFAOYSA-N
XLogP5.07
TPSA40.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane?
The IUPAC name of 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane (CID 102225818) is 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane.
What is the SMILES notation for 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane?
The canonical SMILES for 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane is COc1cccc(CN2CCN3CCN(Cc4cccc(OC)c4)P2N(Cc2cccc(OC)c2)CC3)c1.
What is the InChIKey of 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane?
The InChIKey is KUWRTTWMLCAQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4O3P/c1-35-28-10-4-7-25(19-28)22-32-16-13-31-14-17-33(23-26-8-5-11-29(20-26)36-2)38(32)34(18-15-31)24-27-9-6-12-30(21-27)37-3/h4-12,19-21H,13-18,22-24H2,1-3H3.
What are the key properties of 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane?
2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane has a molecular weight of 534.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,9-tris[(3-methoxyphenyl)methyl]-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane is sourced from PubChem (CID 102225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).