1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene

C36H45N2O4P — CID 139330543

IUPAC1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1ON(Oc1ccccc1C(C)C)PN(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C
InChIInChI=1S/C36H45N2O4P/c1-25(2)29-17-9-13-21-33(29)39-37(40-34-22-14-10-18-30(34)26(3)4)43-38(41-35-23-15-11-19-31(35)27(5)6)42-36-24-16-12-20-32(36)28(7)8/h9-28,43H,1-8H3
InChIKeyLEQZPOHTTCQWCK-UHFFFAOYSA-N
MW600.74 g/mol
LogP10.57
Rot. Bonds14

About 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene

1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene (PubChem CID 139330543) has the molecular formula C36H45N2O4P and a molecular weight of 600.74 g/mol. Its IUPAC name is 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene
PubChem CID139330543
Molecular FormulaC36H45N2O4P
Molecular Weight600.74 g/mol
Exact Mass600.31
IUPAC Name1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1ON(Oc1ccccc1C(C)C)PN(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C
InChIInChI=1S/C36H45N2O4P/c1-25(2)29-17-9-13-21-33(29)39-37(40-34-22-14-10-18-30(34)26(3)4)43-38(41-35-23-15-11-19-31(35)27(5)6)42-36-24-16-12-20-32(36)28(7)8/h9-28,43H,1-8H3
InChIKeyLEQZPOHTTCQWCK-UHFFFAOYSA-N
XLogP10.57
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene?
The IUPAC name of 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene (CID 139330543) is 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene.
What is the SMILES notation for 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene?
The canonical SMILES for 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene is CC(C)c1ccccc1ON(Oc1ccccc1C(C)C)PN(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C.
What is the InChIKey of 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene?
The InChIKey is LEQZPOHTTCQWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N2O4P/c1-25(2)29-17-9-13-21-33(29)39-37(40-34-22-14-10-18-30(34)26(3)4)43-38(41-35-23-15-11-19-31(35)27(5)6)42-36-24-16-12-20-32(36)28(7)8/h9-28,43H,1-8H3.
What are the key properties of 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene?
1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene has a molecular weight of 600.74 g/mol, XLogP of 10.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[bis(2-propan-2-ylphenoxy)amino]phosphanyl-(2-propan-2-ylphenoxy)amino]oxy-2-propan-2-ylbenzene is sourced from PubChem (CID 139330543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).