1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide

C20H24I3N2P — CID 139128902

IUPAC1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.I[I-]I
InChIInChI=1S/C20H24N2P.I3/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;1-3-2/h7-12H,1-6H3;/q+1;-1
InChIKeyYFZYBMNIJVQVKN-UHFFFAOYSA-N
MW704.11 g/mol
LogP3.96
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide

1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide (PubChem CID 139128902) has the molecular formula C20H24I3N2P and a molecular weight of 704.11 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide
PubChem CID139128902
Molecular FormulaC20H24I3N2P
Molecular Weight704.11 g/mol
Exact Mass703.88
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.I[I-]I
InChIInChI=1S/C20H24N2P.I3/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;1-3-2/h7-12H,1-6H3;/q+1;-1
InChIKeyYFZYBMNIJVQVKN-UHFFFAOYSA-N
XLogP3.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.11
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide (CID 139128902) is 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.I[I-]I.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide?
The InChIKey is YFZYBMNIJVQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2P.I3/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;1-3-2/h7-12H,1-6H3;/q+1;-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide?
1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide has a molecular weight of 704.11 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium triiodide is sourced from PubChem (CID 139128902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).