ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane

C21H31P — CID 139996228

IUPACditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane
SMILESCC1=CC(C)=C(c2ccccc2P(C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C21H31P/c1-15-13-16(2)18(14-15)17-11-9-10-12-19(17)22(20(3,4)5)21(6,7)8/h9-13H,14H2,1-8H3
InChIKeyGCCJIRCCYNDXRK-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.51
Rot. Bonds2

About ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane

ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane (PubChem CID 139996228) has the molecular formula C21H31P and a molecular weight of 314.45 g/mol. Its IUPAC name is ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane
PubChem CID139996228
Molecular FormulaC21H31P
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Nameditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane
SMILESCC1=CC(C)=C(c2ccccc2P(C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C21H31P/c1-15-13-16(2)18(14-15)17-11-9-10-12-19(17)22(20(3,4)5)21(6,7)8/h9-13H,14H2,1-8H3
InChIKeyGCCJIRCCYNDXRK-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane?
The IUPAC name of ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane (CID 139996228) is ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane.
What is the SMILES notation for ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane?
The canonical SMILES for ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane is CC1=CC(C)=C(c2ccccc2P(C(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane?
The InChIKey is GCCJIRCCYNDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31P/c1-15-13-16(2)18(14-15)17-11-9-10-12-19(17)22(20(3,4)5)21(6,7)8/h9-13H,14H2,1-8H3.
What are the key properties of ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane?
ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane has a molecular weight of 314.45 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]phosphane is sourced from PubChem (CID 139996228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).