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

C40H38N2O2P+ — CID 127045980

IUPAC4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
SMILESO=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CC1
InChIInChI=1S/C40H38N2O2P/c43-40-38-21-11-10-20-37(38)39(41-42(40)30-31-22-23-31)32-24-26-33(27-25-32)44-28-12-13-29-45(34-14-4-1-5-15-34,35-16-6-2-7-17-35)36-18-8-3-9-19-36/h1-11,14-21,24-27,31H,12-13,22-23,28-30H2/q+1
InChIKeyCDONIOUMKFCNRI-UHFFFAOYSA-N
MW609.73 g/mol
LogP7.63
Rot. Bonds12

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

4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium (PubChem CID 127045980) has the molecular formula C40H38N2O2P+ and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
PubChem CID127045980
Molecular FormulaC40H38N2O2P+
Molecular Weight609.73 g/mol
Exact Mass609.27
IUPAC Name4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
SMILESO=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CC1
InChIInChI=1S/C40H38N2O2P/c43-40-38-21-11-10-20-37(38)39(41-42(40)30-31-22-23-31)32-24-26-33(27-25-32)44-28-12-13-29-45(34-14-4-1-5-15-34,35-16-6-2-7-17-35)36-18-8-3-9-19-36/h1-11,14-21,24-27,31H,12-13,22-23,28-30H2/q+1
InChIKeyCDONIOUMKFCNRI-UHFFFAOYSA-N
XLogP7.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 57.63
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-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium (CID 127045980) is 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium is O=c1c2ccccc2c(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)nn1CC1CC1.
What is the InChIKey of 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The InChIKey is CDONIOUMKFCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O2P/c43-40-38-21-11-10-20-37(38)39(41-42(40)30-31-22-23-31)32-24-26-33(27-25-32)44-28-12-13-29-45(34-14-4-1-5-15-34,35-16-6-2-7-17-35)36-18-8-3-9-19-36/h1-11,14-21,24-27,31H,12-13,22-23,28-30H2/q+1.
What are the key properties of 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium has a molecular weight of 609.73 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium is sourced from PubChem (CID 127045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).