(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium

C30H24O2P+ — CID 3257478

IUPAC(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium
SMILESCC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24O2P/c1-22-28(30(32)27-20-12-11-19-26(27)29(22)31)21-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1
InChIKeyNIGYKKXICQUSEM-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.38
Rot. Bonds5

About (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium

(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium (PubChem CID 3257478) has the molecular formula C30H24O2P+ and a molecular weight of 447.49 g/mol. Its IUPAC name is (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium
PubChem CID3257478
Molecular FormulaC30H24O2P+
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium
SMILESCC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24O2P/c1-22-28(30(32)27-20-12-11-19-26(27)29(22)31)21-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1
InChIKeyNIGYKKXICQUSEM-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium (CID 3257478) is (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium is CC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium?
The InChIKey is NIGYKKXICQUSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O2P/c1-22-28(30(32)27-20-12-11-19-26(27)29(22)31)21-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1.
What are the key properties of (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium?
(3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium has a molecular weight of 447.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dioxonaphthalen-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 3257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).