ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane

C13H22P- — CID 11984908

IUPACditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane
SMILESCC(C)(C)P(c1ccc[cH-]1)C(C)(C)C
InChIInChI=1S/C13H22P/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11/h7-10H,1-6H3/q-1
InChIKeyKCSFXHZGIGZLRW-UHFFFAOYSA-N
MW209.29 g/mol
LogP4.11
Rot. Bonds1

About ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane

ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane (PubChem CID 11984908) has the molecular formula C13H22P- and a molecular weight of 209.29 g/mol. Its IUPAC name is ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane.

Molecular Properties

Compound Nameditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane
PubChem CID11984908
Molecular FormulaC13H22P-
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Nameditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane
SMILESCC(C)(C)P(c1ccc[cH-]1)C(C)(C)C
InChIInChI=1S/C13H22P/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11/h7-10H,1-6H3/q-1
InChIKeyKCSFXHZGIGZLRW-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane?
The IUPAC name of ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane (CID 11984908) is ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane.
What is the SMILES notation for ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane?
The canonical SMILES for ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane is CC(C)(C)P(c1ccc[cH-]1)C(C)(C)C.
What is the InChIKey of ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane?
The InChIKey is KCSFXHZGIGZLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22P/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11/h7-10H,1-6H3/q-1.
What are the key properties of ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane?
ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane has a molecular weight of 209.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane is sourced from PubChem (CID 11984908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).