2,5-ditert-butyl-2H-phosphole

C12H21P — CID 18913936

IUPAC2,5-ditert-butyl-2H-phosphole
SMILESCC(C)(C)C1=PC(C(C)(C)C)C=C1
InChIInChI=1S/C12H21P/c1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-9H,1-6H3
InChIKeyJXPZPYGHNLFOJM-UHFFFAOYSA-N
MW196.27 g/mol
LogP4.14
Rot. Bonds

About 2,5-ditert-butyl-2H-phosphole

2,5-ditert-butyl-2H-phosphole (PubChem CID 18913936) has the molecular formula C12H21P and a molecular weight of 196.27 g/mol. Its IUPAC name is 2,5-ditert-butyl-2H-phosphole.

Molecular Properties

Compound Name2,5-ditert-butyl-2H-phosphole
PubChem CID18913936
Molecular FormulaC12H21P
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name2,5-ditert-butyl-2H-phosphole
SMILESCC(C)(C)C1=PC(C(C)(C)C)C=C1
InChIInChI=1S/C12H21P/c1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-9H,1-6H3
InChIKeyJXPZPYGHNLFOJM-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 134975745
CID 134975745
1,2,3,4-tetratert-butylcyclobutane
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1-tert-butyl-5-fluoro-2-methylcyclopenta-1,3-diene
CID 122644610
9-tert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
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5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
CID 20593329
2,7-ditert-butyl-3,4-diazabicyclo[4.1.0]hepta-2,4-diene
CID 171606227
(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene
CID 27605380
2,5-ditert-butyl-3,4-dimethyl-2H-phosphole
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2-tert-butyl-3aH-benzimidazole
CID 53405530
(2S,3S)-2-tert-butyl-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2H-phosphole?
The IUPAC name of 2,5-ditert-butyl-2H-phosphole (CID 18913936) is 2,5-ditert-butyl-2H-phosphole.
What is the SMILES notation for 2,5-ditert-butyl-2H-phosphole?
The canonical SMILES for 2,5-ditert-butyl-2H-phosphole is CC(C)(C)C1=PC(C(C)(C)C)C=C1.
What is the InChIKey of 2,5-ditert-butyl-2H-phosphole?
The InChIKey is JXPZPYGHNLFOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21P/c1-11(2,3)9-7-8-10(13-9)12(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,5-ditert-butyl-2H-phosphole?
2,5-ditert-butyl-2H-phosphole has a molecular weight of 196.27 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2H-phosphole is sourced from PubChem (CID 18913936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).