4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium

C38H36N2O2P+ — CID 127045970

IUPAC4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium
SMILESCCn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C38H36N2O2P/c1-2-40-38(41)36-23-13-12-22-35(36)37(39-40)30-24-26-31(27-25-30)42-28-14-15-29-43(32-16-6-3-7-17-32,33-18-8-4-9-19-33)34-20-10-5-11-21-34/h3-13,16-27H,2,14-15,28-29H2,1H3/q+1
InChIKeySHSDQAKWXOICEZ-UHFFFAOYSA-N
MW583.69 g/mol
LogP7.24
Rot. Bonds11

About 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium

4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium (PubChem CID 127045970) has the molecular formula C38H36N2O2P+ and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium
PubChem CID127045970
Molecular FormulaC38H36N2O2P+
Molecular Weight583.69 g/mol
Exact Mass583.25
IUPAC Name4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium
SMILESCCn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C38H36N2O2P/c1-2-40-38(41)36-23-13-12-22-35(36)37(39-40)30-24-26-31(27-25-30)42-28-14-15-29-43(32-16-6-3-7-17-32,33-18-8-4-9-19-33)34-20-10-5-11-21-34/h3-13,16-27H,2,14-15,28-29H2,1H3/q+1
InChIKeySHSDQAKWXOICEZ-UHFFFAOYSA-N
XLogP7.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium (CID 127045970) is 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium is CCn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium?
The InChIKey is SHSDQAKWXOICEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2P/c1-2-40-38(41)36-23-13-12-22-35(36)37(39-40)30-24-26-31(27-25-30)42-28-14-15-29-43(32-16-6-3-7-17-32,33-18-8-4-9-19-33)34-20-10-5-11-21-34/h3-13,16-27H,2,14-15,28-29H2,1H3/q+1.
What are the key properties of 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium?
4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium has a molecular weight of 583.69 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium is sourced from PubChem (CID 127045970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).