ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane

C30H48F16P2 — CID 102074563

About ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane

ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane (PubChem CID 102074563) has the molecular formula C30H48F16P2 and a molecular weight of 774.63 g/mol. Its IUPAC name is ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane.

Molecular Properties

• Compound Name: ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane
• PubChem CID: 102074563
• Molecular Formula: C30H48F16P2
• Molecular Weight: 774.63 g/mol
• Exact Mass: 774.30
• IUPAC Name: ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane
• SMILES: CC(C)(C)P(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCP(C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H48F16P2/c1-19(2,3)47(20(4,5)6)17-13-15-23(31,32)25(35,36)27(39,40)29(43,44)30(45,46)28(41,42)26(37,38)24(33,34)16-14-18-48(21(7,8)9)22(10,11)12/h13-18H2,1-12H3
• InChIKey: MWRFAZXRAZSKCM-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.63
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane?

The IUPAC name of ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane (CID 102074563) is ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane.

What is the SMILES notation for ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane?

The canonical SMILES for ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane is CC(C)(C)P(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCP(C(C)(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane?

The InChIKey is MWRFAZXRAZSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48F16P2/c1-19(2,3)47(20(4,5)6)17-13-15-23(31,32)25(35,36)27(39,40)29(43,44)30(45,46)28(41,42)26(37,38)24(33,34)16-14-18-48(21(7,8)9)22(10,11)12/h13-18H2,1-12H3.

What are the key properties of ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane?

ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane has a molecular weight of 774.63 g/mol, XLogP of 13.79, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl-(14-ditert-butylphosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl)phosphane is sourced from PubChem (CID 102074563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).