ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide

C14H31I3P2 — CID 139169212

IUPACditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide
SMILESCC(C)(C)[P@@](I)CC[P+](I)(C(C)(C)C)C(C)(C)C.[I-]
InChIInChI=1S/C14H31I2P2.HI/c1-12(2,3)17(15)10-11-18(16,13(4,5)6)14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyGPAOQAYUTYHTPO-LMOVPXPDSA-M
MW642.06 g/mol
LogP4.59
Rot. Bonds3

About ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide

ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide (PubChem CID 139169212) has the molecular formula C14H31I3P2 and a molecular weight of 642.06 g/mol. Its IUPAC name is ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide.

Molecular Properties

Compound Nameditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide
PubChem CID139169212
Molecular FormulaC14H31I3P2
Molecular Weight642.06 g/mol
Exact Mass641.90
IUPAC Nameditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide
SMILESCC(C)(C)[P@@](I)CC[P+](I)(C(C)(C)C)C(C)(C)C.[I-]
InChIInChI=1S/C14H31I2P2.HI/c1-12(2,3)17(15)10-11-18(16,13(4,5)6)14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1/t17-;/m0./s1
InChIKeyGPAOQAYUTYHTPO-LMOVPXPDSA-M
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.06
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide?
The IUPAC name of ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide (CID 139169212) is ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide.
What is the SMILES notation for ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide?
The canonical SMILES for ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide is CC(C)(C)[P@@](I)CC[P+](I)(C(C)(C)C)C(C)(C)C.[I-].
What is the InChIKey of ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide?
The InChIKey is GPAOQAYUTYHTPO-LMOVPXPDSA-M. The full InChI is InChI=1S/C14H31I2P2.HI/c1-12(2,3)17(15)10-11-18(16,13(4,5)6)14(7,8)9;/h10-11H2,1-9H3;1H/q+1;/p-1/t17-;/m0./s1.
What are the key properties of ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide?
ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide has a molecular weight of 642.06 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-[tert-butyl(iodo)phosphanyl]ethyl]-iodophosphanium iodide is sourced from PubChem (CID 139169212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).