(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane

C21H23P — CID 15822183

IUPAC(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)C1=CC(P(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C21H23P/c1-21(2,3)17-14-15-20(16-17)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,20H,1-3H3
InChIKeyZRURBCMVNADDDH-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.03
Rot. Bonds3

About (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane

(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane (PubChem CID 15822183) has the molecular formula C21H23P and a molecular weight of 306.39 g/mol. Its IUPAC name is (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane.

Molecular Properties

Compound Name(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
PubChem CID15822183
Molecular FormulaC21H23P
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Name(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
SMILESCC(C)(C)C1=CC(P(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C21H23P/c1-21(2,3)17-14-15-20(16-17)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,20H,1-3H3
InChIKeyZRURBCMVNADDDH-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.03
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

bis(3-tert-butylcyclopenta-2,4-dien-1-yl)-phenylphosphane
CID 102030256
[1-(3-tert-butylcyclopenta-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 141345894
N-[[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-1-phenylethylidene]amino]-2-methylpropan-2-amine
CID 141067348
2,2-dimethylpropane;triphenylphosphane
CID 143924519
(6-methylidenecyclohexa-2,4-dien-1-yl)-diphenylphosphane;hydrobromide
CID 173182255
(2,3-dichlorocyclopenta-2,4-dien-1-yl)-diphenylphosphane
CID 87145521
(6-methylcyclohexa-2,4-dien-1-yl)-diphenylphosphane
CID 123887097
(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane
CID 15495111
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
CID 129111578
trimethyl-[3-(2-phenylpropan-2-yl)cyclopenta-2,4-dien-1-yl]silane
CID 141139818
(3-tert-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane
CID 140852310
2-[2-(2-diphenylphosphanylpropan-2-yl)cyclopropyl]propan-2-yl-diphenylphosphane
CID 23403229

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane?
The IUPAC name of (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane (CID 15822183) is (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane.
What is the SMILES notation for (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane?
The canonical SMILES for (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane is CC(C)(C)C1=CC(P(c2ccccc2)c2ccccc2)C=C1.
What is the InChIKey of (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane?
The InChIKey is ZRURBCMVNADDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23P/c1-21(2,3)17-14-15-20(16-17)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,20H,1-3H3.
What are the key properties of (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane?
(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane has a molecular weight of 306.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane is sourced from PubChem (CID 15822183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).