2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate

C62H81F20N3O11SSi — CID 159818684

About 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate

2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate (PubChem CID 159818684) has the molecular formula C62H81F20N3O11SSi and a molecular weight of 1484.45 g/mol. Its IUPAC name is 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate
• PubChem CID: 159818684
• Molecular Formula: C62H81F20N3O11SSi
• Molecular Weight: 1484.45 g/mol
• Exact Mass: 1483.50
• IUPAC Name: 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate
• SMILES: CCCC(C)(CC(CC(C)(CC(CC(C)(CC)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)OCCCSC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)OCCC[Si](C)(C)C
• InChI: InChI=1S/C62H81F20N3O11SSi/c1-12-23-51(4,48(90)95-27-17-32-98(9,10)11)35-40(46(88)93-30-25-56(69,70)60(77,78)62(81,82)58(73,74)54(7,65)66)37-52(5,49(91)94-26-16-31-97-8)36-39(45(87)92-29-24-55(67,68)59(75,76)61(79,80)57(71,72)53(6,63)64)34-50(3,13-2)47(89)96-28-22-38-20-21-44(86)43(33-38)85-83-41-18-14-15-19-42(41)84-85/h14-15,18-21,33,39-40,86H,12-13,16-17,22-32,34-37H2,1-11H3
• InChIKey: NLYJXBNABCKGKR-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 182.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.45
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate?

The IUPAC name of 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate (CID 159818684) is 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate.

What is the SMILES notation for 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate?

The canonical SMILES for 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate is CCCC(C)(CC(CC(C)(CC(CC(C)(CC)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)OCCCSC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C(=O)OCCC[Si](C)(C)C.

What is the InChIKey of 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate?

The InChIKey is NLYJXBNABCKGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H81F20N3O11SSi/c1-12-23-51(4,48(90)95-27-17-32-98(9,10)11)35-40(46(88)93-30-25-56(69,70)60(77,78)62(81,82)58(73,74)54(7,65)66)37-52(5,49(91)94-26-16-31-97-8)36-39(45(87)92-29-24-55(67,68)59(75,76)61(79,80)57(71,72)53(6,63)64)34-50(3,13-2)47(89)96-28-22-38-20-21-44(86)43(33-38)85-83-41-18-14-15-19-42(41)84-85/h14-15,18-21,33,39-40,86H,12-13,16-17,22-32,34-37H2,1-11H3.

What are the key properties of 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate?

2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate has a molecular weight of 1484.45 g/mol, XLogP of 17.06, 42 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl] 4-O,8-O-bis(3,3,4,4,5,5,6,6,7,7-decafluorooctyl) 6-O-(3-methylsulfanylpropyl) 10-O-(3-trimethylsilylpropyl) 3,7,11-trimethyltetradecane-2,4,6,8,10-pentacarboxylate is sourced from PubChem (CID 159818684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).