(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol

C84H52F78O4Si2 — CID 11094528

IUPAC(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12)c1ccccc1
InChIInChI=1S/C84H52F78O4Si2/c85-49(86,55(97,98)61(109,110)67(121,122)73(133,134)79(145,146)147)19-25-167(26-20-50(87,88)56(99,100)62(111,112)68(123,124)74(135,136)80(148,149)150,27-21-51(89,90)57(101,102)63(113,114)69(125,126)75(137,138)81(151,152)153)39-13-15-41-37(31-39)11-17-45(165-33-43(163)35-7-3-1-4-8-35)47(41)48-42-16-14-40(32-38(42)12-18-46(48)166-34-44(164)36-9-5-2-6-10-36)168(28-22-52(91,92)58(103,104)64(115,116)70(127,128)76(139,140)82(154,155)156,29-23-53(93,94)59(105,106)65(117,118)71(129,130)77(141,142)83(157,158)159)30-24-54(95,96)60(107,108)66(119,120)72(131,132)78(143,144)84(160,161)162/h1-18,31-32,43-44,163-164H,19-30,33-34H2/t43-,44-/m1/s1
InChIKeyWIOGBOFKUBTGIK-NDOUMJCMSA-N
MW2663.35 g/mol
LogP35.97
Rot. Bonds53

About (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol

(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol (PubChem CID 11094528) has the molecular formula C84H52F78O4Si2 and a molecular weight of 2663.35 g/mol. Its IUPAC name is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol
PubChem CID11094528
Molecular FormulaC84H52F78O4Si2
Molecular Weight2663.35 g/mol
Exact Mass2662.22
IUPAC Name(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol
SMILESO[C@H](COc1ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12)c1ccccc1
InChIInChI=1S/C84H52F78O4Si2/c85-49(86,55(97,98)61(109,110)67(121,122)73(133,134)79(145,146)147)19-25-167(26-20-50(87,88)56(99,100)62(111,112)68(123,124)74(135,136)80(148,149)150,27-21-51(89,90)57(101,102)63(113,114)69(125,126)75(137,138)81(151,152)153)39-13-15-41-37(31-39)11-17-45(165-33-43(163)35-7-3-1-4-8-35)47(41)48-42-16-14-40(32-38(42)12-18-46(48)166-34-44(164)36-9-5-2-6-10-36)168(28-22-52(91,92)58(103,104)64(115,116)70(127,128)76(139,140)82(154,155)156,29-23-53(93,94)59(105,106)65(117,118)71(129,130)77(141,142)83(157,158)159)30-24-54(95,96)60(107,108)66(119,120)72(131,132)78(143,144)84(160,161)162/h1-18,31-32,43-44,163-164H,19-30,33-34H2/t43-,44-/m1/s1
InChIKeyWIOGBOFKUBTGIK-NDOUMJCMSA-N
XLogP35.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002663.35
LogP ≤ 535.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol?
The IUPAC name of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol (CID 11094528) is (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol.
What is the SMILES notation for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol?
The canonical SMILES for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol is O[C@H](COc1ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1-c1c(OC[C@@H](O)c2ccccc2)ccc2cc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12)c1ccccc1.
What is the InChIKey of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol?
The InChIKey is WIOGBOFKUBTGIK-NDOUMJCMSA-N. The full InChI is InChI=1S/C84H52F78O4Si2/c85-49(86,55(97,98)61(109,110)67(121,122)73(133,134)79(145,146)147)19-25-167(26-20-50(87,88)56(99,100)62(111,112)68(123,124)74(135,136)80(148,149)150,27-21-51(89,90)57(101,102)63(113,114)69(125,126)75(137,138)81(151,152)153)39-13-15-41-37(31-39)11-17-45(165-33-43(163)35-7-3-1-4-8-35)47(41)48-42-16-14-40(32-38(42)12-18-46(48)166-34-44(164)36-9-5-2-6-10-36)168(28-22-52(91,92)58(103,104)64(115,116)70(127,128)76(139,140)82(154,155)156,29-23-53(93,94)59(105,106)65(117,118)71(129,130)77(141,142)83(157,158)159)30-24-54(95,96)60(107,108)66(119,120)72(131,132)78(143,144)84(160,161)162/h1-18,31-32,43-44,163-164H,19-30,33-34H2/t43-,44-/m1/s1.
What are the key properties of (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol?
(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol has a molecular weight of 2663.35 g/mol, XLogP of 35.97, 53 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-1-yl]-6-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]naphthalen-2-yl]oxy-1-phenylethanol is sourced from PubChem (CID 11094528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).