[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine

C13H37BI2O3P2 — CID 159028540

IUPAC[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine
SMILESC.CC(C)(C)[P@@](C)(=O)CO.II.[BH3-][P+](C)(CO)C(C)(C)C
InChIInChI=1S/C6H18BOP.C6H15O2P.CH4.I2/c1-6(2,3)9(4,7)5-8;1-6(2,3)9(4,8)5-7;;1-2/h8H,5H2,1-4,7H3;7H,5H2,1-4H3;1H4;/t;9-;;/m.0../s1
InChIKeyJUOUGTCTUHABMN-DBQHITQZSA-N
MW568.00 g/mol
LogP4.80
Rot. Bonds2

About [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine

[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine (PubChem CID 159028540) has the molecular formula C13H37BI2O3P2 and a molecular weight of 568.00 g/mol. Its IUPAC name is [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine.

Molecular Properties

Compound Name[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine
PubChem CID159028540
Molecular FormulaC13H37BI2O3P2
Molecular Weight568.00 g/mol
Exact Mass568.04
IUPAC Name[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine
SMILESC.CC(C)(C)[P@@](C)(=O)CO.II.[BH3-][P+](C)(CO)C(C)(C)C
InChIInChI=1S/C6H18BOP.C6H15O2P.CH4.I2/c1-6(2,3)9(4,7)5-8;1-6(2,3)9(4,8)5-7;;1-2/h8H,5H2,1-4,7H3;7H,5H2,1-4H3;1H4;/t;9-;;/m.0../s1
InChIKeyJUOUGTCTUHABMN-DBQHITQZSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine?
The IUPAC name of [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine (CID 159028540) is [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine.
What is the SMILES notation for [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine?
The canonical SMILES for [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine is C.CC(C)(C)[P@@](C)(=O)CO.II.[BH3-][P+](C)(CO)C(C)(C)C.
What is the InChIKey of [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine?
The InChIKey is JUOUGTCTUHABMN-DBQHITQZSA-N. The full InChI is InChI=1S/C6H18BOP.C6H15O2P.CH4.I2/c1-6(2,3)9(4,7)5-8;1-6(2,3)9(4,8)5-7;;1-2/h8H,5H2,1-4,7H3;7H,5H2,1-4H3;1H4;/t;9-;;/m.0../s1.
What are the key properties of [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine?
[tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine has a molecular weight of 568.00 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(hydroxymethyl)-methylphosphaniumyl]boranuide;[tert-butyl(methyl)phosphoryl]methanol;methane;molecular iodine is sourced from PubChem (CID 159028540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).