bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane

C27H20F12NOP — CID 87758706

About bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane

bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane (PubChem CID 87758706) has the molecular formula C27H20F12NOP and a molecular weight of 633.41 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane.

Molecular Properties

• Compound Name: bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane
• PubChem CID: 87758706
• Molecular Formula: C27H20F12NOP
• Molecular Weight: 633.41 g/mol
• Exact Mass: 633.11
• IUPAC Name: bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane
• SMILES: CC(C)C1COC(C2C=CC=C2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1
• InChI: InChI=1S/C27H20F12NOP/c1-13(2)21-12-41-23(40-21)20-4-3-5-22(20)42(18-8-14(24(28,29)30)6-15(9-18)25(31,32)33)19-10-16(26(34,35)36)7-17(11-19)27(37,38)39/h3-11,13,20-21H,12H2,1-2H3
• InChIKey: UYZWGIIURDXWRQ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.41
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane?

The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane (CID 87758706) is bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane.

What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane?

The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane is CC(C)C1COC(C2C=CC=C2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.

What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane?

The InChIKey is UYZWGIIURDXWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F12NOP/c1-13(2)21-12-41-23(40-21)20-4-3-5-22(20)42(18-8-14(24(28,29)30)6-15(9-18)25(31,32)33)19-10-16(26(34,35)36)7-17(11-19)27(37,38)39/h3-11,13,20-21H,12H2,1-2H3.

What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane?

bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane has a molecular weight of 633.41 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3,5-bis(trifluoromethyl)phenyl]-[5-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopenta-1,3-dien-1-yl]phosphane is sourced from PubChem (CID 87758706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).