bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide

C44H56I6N4P2 — CID 139101801

IUPACbis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide
SMILESCc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.Cc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.I[I-]I.I[I-]I
InChIInChI=1S/2C22H28N2P.2I3/c2*1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6;2*1-3-2/h2*9-12H,1-8H3;;/q2*+1;2*-1
InChIKeyQHOLUZSLXWXLPL-UHFFFAOYSA-N
MW1464.33 g/mol
LogP9.15
Rot. Bonds4

About bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide

bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide (PubChem CID 139101801) has the molecular formula C44H56I6N4P2 and a molecular weight of 1464.33 g/mol. Its IUPAC name is bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide.

Molecular Properties

Compound Namebis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide
PubChem CID139101801
Molecular FormulaC44H56I6N4P2
Molecular Weight1464.33 g/mol
Exact Mass1463.82
IUPAC Namebis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide
SMILESCc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.Cc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.I[I-]I.I[I-]I
InChIInChI=1S/2C22H28N2P.2I3/c2*1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6;2*1-3-2/h2*9-12H,1-8H3;;/q2*+1;2*-1
InChIKeyQHOLUZSLXWXLPL-UHFFFAOYSA-N
XLogP9.15
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001464.33
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide?
The IUPAC name of bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide (CID 139101801) is bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide.
What is the SMILES notation for bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide?
The canonical SMILES for bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide is Cc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.Cc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.I[I-]I.I[I-]I.
What is the InChIKey of bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide?
The InChIKey is QHOLUZSLXWXLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N2P.2I3/c2*1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6;2*1-3-2/h2*9-12H,1-8H3;;/q2*+1;2*-1.
What are the key properties of bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide?
bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide has a molecular weight of 1464.33 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium) ditriiodide is sourced from PubChem (CID 139101801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).