(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium

C36H30O2P+ — CID 5195137

IUPAC(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H30O2P/c1-24-8-15-28(16-9-24)39(29-17-10-25(2)11-18-29,30-19-12-26(3)13-20-30)23-27-14-21-33-34(22-27)36(38)32-7-5-4-6-31(32)35(33)37/h4-22H,23H2,1-3H3/q+1
InChIKeyPVKBJHQLAJTWRS-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.88
Rot. Bonds5

About (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium

(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium (PubChem CID 5195137) has the molecular formula C36H30O2P+ and a molecular weight of 525.61 g/mol. Its IUPAC name is (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium.

Molecular Properties

Compound Name(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium
PubChem CID5195137
Molecular FormulaC36H30O2P+
Molecular Weight525.61 g/mol
Exact Mass525.20
IUPAC Name(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H30O2P/c1-24-8-15-28(16-9-24)39(29-17-10-25(2)11-18-29,30-19-12-26(3)13-20-30)23-27-14-21-33-34(22-27)36(38)32-7-5-4-6-31(32)35(33)37/h4-22H,23H2,1-3H3/q+1
InChIKeyPVKBJHQLAJTWRS-UHFFFAOYSA-N
XLogP6.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.88
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 (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium?
The IUPAC name of (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium (CID 5195137) is (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium.
What is the SMILES notation for (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium?
The canonical SMILES for (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium is Cc1ccc([P+](Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium?
The InChIKey is PVKBJHQLAJTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O2P/c1-24-8-15-28(16-9-24)39(29-17-10-25(2)11-18-29,30-19-12-26(3)13-20-30)23-27-14-21-33-34(22-27)36(38)32-7-5-4-6-31(32)35(33)37/h4-22H,23H2,1-3H3/q+1.
What are the key properties of (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium?
(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium has a molecular weight of 525.61 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium is sourced from PubChem (CID 5195137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).