bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane

C21H33P — CID 15847611

IUPACbis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane
SMILESCC1=C(P(C)C2=C(C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C21H33P/c1-14-10-16(20(3,4)5)12-18(14)22(9)19-13-17(11-15(19)2)21(6,7)8/h10-11H,12-13H2,1-9H3
InChIKeyBJMHPRJPFLSIOM-UHFFFAOYSA-N
MW316.47 g/mol
LogP7.40
Rot. Bonds2

About bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane

bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane (PubChem CID 15847611) has the molecular formula C21H33P and a molecular weight of 316.47 g/mol. Its IUPAC name is bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane.

Molecular Properties

Compound Namebis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane
PubChem CID15847611
Molecular FormulaC21H33P
Molecular Weight316.47 g/mol
Exact Mass316.23
IUPAC Namebis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane
SMILESCC1=C(P(C)C2=C(C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C21H33P/c1-14-10-16(20(3,4)5)12-18(14)22(9)19-13-17(11-15(19)2)21(6,7)8/h10-11H,12-13H2,1-9H3
InChIKeyBJMHPRJPFLSIOM-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 57.40
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

2,4-ditert-butyl-1-methylcyclopenta-1,3-diene
CID 150460331
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CID 59383901
2,6-ditert-butyl-7-methyl-1H-indene
CID 160772507
1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
CID 67941557
2,6-ditert-butyl-1,5-dihydro-s-indacene;ethane
CID 158899228
4-tert-butyl-2,6,6-trimethylcyclohexa-1,3-dien-1-ol
CID 159996708
2,7-ditert-butyl-1H-indene;dichlorozirconium
CID 175509245
2-tert-butyl-1H-indene;zirconium
CID 159357994
1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene
CID 159432157
4-tert-butyl-2-(2,2-dimethylpropyl)cyclopenta-1,4-dien-1-ol
CID 146230285
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
3-tert-butylcyclohept-2-en-1-one
CID 67890868

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane?
The IUPAC name of bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane (CID 15847611) is bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane.
What is the SMILES notation for bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane?
The canonical SMILES for bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane is CC1=C(P(C)C2=C(C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1.
What is the InChIKey of bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane?
The InChIKey is BJMHPRJPFLSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33P/c1-14-10-16(20(3,4)5)12-18(14)22(9)19-13-17(11-15(19)2)21(6,7)8/h10-11H,12-13H2,1-9H3.
What are the key properties of bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane?
bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane has a molecular weight of 316.47 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane is sourced from PubChem (CID 15847611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).