[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane

C28H32F6P2 — CID 87228412

IUPAC[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane
SMILESCC(C)(C)P(CC1C=CC=C1P(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C28H32F6P2/c1-25(2,3)35(26(4,5)6)18-19-8-7-9-24(19)36(22-14-10-20(11-15-22)27(29,30)31)23-16-12-21(13-17-23)28(32,33)34/h7-17,19H,18H2,1-6H3
InChIKeyCSVMBADSBXMNAK-UHFFFAOYSA-N
MW544.50 g/mol
LogP9.31
Rot. Bonds5

About [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane

[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane (PubChem CID 87228412) has the molecular formula C28H32F6P2 and a molecular weight of 544.50 g/mol. Its IUPAC name is [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane.

Molecular Properties

Compound Name[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane
PubChem CID87228412
Molecular FormulaC28H32F6P2
Molecular Weight544.50 g/mol
Exact Mass544.19
IUPAC Name[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane
SMILESCC(C)(C)P(CC1C=CC=C1P(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C28H32F6P2/c1-25(2,3)35(26(4,5)6)18-19-8-7-9-24(19)36(22-14-10-20(11-15-22)27(29,30)31)23-16-12-21(13-17-23)28(32,33)34/h7-17,19H,18H2,1-6H3
InChIKeyCSVMBADSBXMNAK-UHFFFAOYSA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 59.31
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

[5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 102178205
bis[4-(trifluoromethyl)phenyl]phosphanylmethyl-bis[4-(trifluoromethyl)phenyl]phosphane
CID 90169485
[4-[bromo(difluoro)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 164667183
benzyl-[(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)methyl]-dimethylazanium
CID 101238580
(2,3-dimethylphenyl)-bis[4-(trifluoromethyl)phenyl]phosphane
CID 151512986
[3-[bis[4-(trifluoromethyl)phenyl]phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis[4-(trifluoromethyl)phenyl]phosphane
CID 57108669
CID 73091113
CID 73091113
(4-methoxyphenyl)-[2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]phosphanyl]ethyl]-[4-(trifluoromethyl)phenyl]phosphane
CID 101475739
iodo-bis[4-(trifluoromethyl)phenyl]phosphane
CID 134344295
(5-fluorocyclopenta-1,3-dien-1-yl)-diphenylphosphane
CID 176541891
1,4-bis(trifluoromethyl)benzene;1,1,1,3,3-pentafluorobutane
CID 174165148
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832

Frequently Asked Questions

What is the IUPAC name of [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane?
The IUPAC name of [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane (CID 87228412) is [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane.
What is the SMILES notation for [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane?
The canonical SMILES for [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane is CC(C)(C)P(CC1C=CC=C1P(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane?
The InChIKey is CSVMBADSBXMNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6P2/c1-25(2,3)35(26(4,5)6)18-19-8-7-9-24(19)36(22-14-10-20(11-15-22)27(29,30)31)23-16-12-21(13-17-23)28(32,33)34/h7-17,19H,18H2,1-6H3.
What are the key properties of [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane?
[2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane has a molecular weight of 544.50 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis[4-(trifluoromethyl)phenyl]phosphanylcyclopenta-2,4-dien-1-yl]methyl-ditert-butylphosphane is sourced from PubChem (CID 87228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).