1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)

C36H48I2O4P4 — CID 159121531

IUPAC1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)
SMILESCc1cccc(P(C)(C)=O)c1-c1c(C)cccc1P(C)(C)=O.Cc1cccc(P(C)(C)=O)c1I.Cc1cccc(P(C)(C)=O)c1I
InChIInChI=1S/C18H24O2P2.2C9H12IOP/c1-13-9-7-11-15(21(3,4)19)17(13)18-14(2)10-8-12-16(18)22(5,6)20;2*1-7-5-4-6-8(9(7)10)12(2,3)11/h7-12H,1-6H3;2*4-6H,1-3H3
InChIKeyKFTDRENERNYOGX-UHFFFAOYSA-N
MW922.48 g/mol
LogP10.16
Rot. Bonds5

About 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)

1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene) (PubChem CID 159121531) has the molecular formula C36H48I2O4P4 and a molecular weight of 922.48 g/mol. Its IUPAC name is 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene).

Molecular Properties

Compound Name1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)
PubChem CID159121531
Molecular FormulaC36H48I2O4P4
Molecular Weight922.48 g/mol
Exact Mass922.06
IUPAC Name1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)
SMILESCc1cccc(P(C)(C)=O)c1-c1c(C)cccc1P(C)(C)=O.Cc1cccc(P(C)(C)=O)c1I.Cc1cccc(P(C)(C)=O)c1I
InChIInChI=1S/C18H24O2P2.2C9H12IOP/c1-13-9-7-11-15(21(3,4)19)17(13)18-14(2)10-8-12-16(18)22(5,6)20;2*1-7-5-4-6-8(9(7)10)12(2,3)11/h7-12H,1-6H3;2*4-6H,1-3H3
InChIKeyKFTDRENERNYOGX-UHFFFAOYSA-N
XLogP10.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.48
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)?
The IUPAC name of 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene) (CID 159121531) is 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene).
What is the SMILES notation for 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)?
The canonical SMILES for 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene) is Cc1cccc(P(C)(C)=O)c1-c1c(C)cccc1P(C)(C)=O.Cc1cccc(P(C)(C)=O)c1I.Cc1cccc(P(C)(C)=O)c1I.
What is the InChIKey of 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)?
The InChIKey is KFTDRENERNYOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2P2.2C9H12IOP/c1-13-9-7-11-15(21(3,4)19)17(13)18-14(2)10-8-12-16(18)22(5,6)20;2*1-7-5-4-6-8(9(7)10)12(2,3)11/h7-12H,1-6H3;2*4-6H,1-3H3.
What are the key properties of 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene)?
1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene) has a molecular weight of 922.48 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethylphosphoryl-2-(2-dimethylphosphoryl-6-methylphenyl)-3-methylbenzene;bis(1-dimethylphosphoryl-2-iodo-3-methylbenzene) is sourced from PubChem (CID 159121531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).