tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate

C51H24F75O4P — CID 135360664

About tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate

tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate (PubChem CID 135360664) has the molecular formula C51H24F75O4P and a molecular weight of 2156.57 g/mol. Its IUPAC name is tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate.

Molecular Properties

• Compound Name: tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
• PubChem CID: 135360664
• Molecular Formula: C51H24F75O4P
• Molecular Weight: 2156.57 g/mol
• Exact Mass: 2156.02
• IUPAC Name: tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
• SMILES: O=P(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C51H24F75O4P/c52-16(53,25(70,71)34(88,89)37(94,95)28(76,77)19(58,59)7-10-22(64,65)31(82,83)40(100,101)43(106,107)46(112,113)49(118,119)120)4-1-13-128-131(127,129-14-2-5-17(54,55)26(72,73)35(90,91)38(96,97)29(78,79)20(60,61)8-11-23(66,67)32(84,85)41(102,103)44(108,109)47(114,115)50(121,122)123)130-15-3-6-18(56,57)27(74,75)36(92,93)39(98,99)30(80,81)21(62,63)9-12-24(68,69)33(86,87)42(104,105)45(110,111)48(116,117)51(124,125)126/h7-12H,1-6,13-15H2/b10-7+,11-8+,12-9+
• InChIKey: RRTLZPZBVNAWFQ-SRDSWEMOSA-N
• XLogP: 28.81
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2156.57
LogP ≤ 5	28.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?

The IUPAC name of tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate (CID 135360664) is tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate.

What is the SMILES notation for tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?

The canonical SMILES for tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate is O=P(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?

The InChIKey is RRTLZPZBVNAWFQ-SRDSWEMOSA-N. The full InChI is InChI=1S/C51H24F75O4P/c52-16(53,25(70,71)34(88,89)37(94,95)28(76,77)19(58,59)7-10-22(64,65)31(82,83)40(100,101)43(106,107)46(112,113)49(118,119)120)4-1-13-128-131(127,129-14-2-5-17(54,55)26(72,73)35(90,91)38(96,97)29(78,79)20(60,61)8-11-23(66,67)32(84,85)41(102,103)44(108,109)47(114,115)50(121,122)123)130-15-3-6-18(56,57)27(74,75)36(92,93)39(98,99)30(80,81)21(62,63)9-12-24(68,69)33(86,87)42(104,105)45(110,111)48(116,117)51(124,125)126/h7-12H,1-6,13-15H2/b10-7+,11-8+,12-9+.

What are the key properties of tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?

tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate has a molecular weight of 2156.57 g/mol, XLogP of 28.81, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate is sourced from PubChem (CID 135360664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).