[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane

C36H25F34NOSi — CID 11571705

IUPAC[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C36H25F34NOSi/c1-73(2,3)72-20(19-5-4-14-71-19,15-6-10-17(11-7-15)21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)16-8-12-18(13-9-16)22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h6-13,19,71H,4-5,14H2,1-3H3/t19-/m0/s1
InChIKeyUPOGXAQYHYZJRF-IBGZPJMESA-N
MW1161.62 g/mol
LogP15.47
Rot. Bonds19

About [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane

[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane (PubChem CID 11571705) has the molecular formula C36H25F34NOSi and a molecular weight of 1161.62 g/mol. Its IUPAC name is [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane.

Molecular Properties

Compound Name[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
PubChem CID11571705
Molecular FormulaC36H25F34NOSi
Molecular Weight1161.62 g/mol
Exact Mass1161.12
IUPAC Name[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1
InChIInChI=1S/C36H25F34NOSi/c1-73(2,3)72-20(19-5-4-14-71-19,15-6-10-17(11-7-15)21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)16-8-12-18(13-9-16)22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h6-13,19,71H,4-5,14H2,1-3H3/t19-/m0/s1
InChIKeyUPOGXAQYHYZJRF-IBGZPJMESA-N
XLogP15.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.62
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The IUPAC name of [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane (CID 11571705) is [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane.
What is the SMILES notation for [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The canonical SMILES for [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane is C[Si](C)(C)OC(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H]1CCCN1.
What is the InChIKey of [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The InChIKey is UPOGXAQYHYZJRF-IBGZPJMESA-N. The full InChI is InChI=1S/C36H25F34NOSi/c1-73(2,3)72-20(19-5-4-14-71-19,15-6-10-17(11-7-15)21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)16-8-12-18(13-9-16)22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h6-13,19,71H,4-5,14H2,1-3H3/t19-/m0/s1.
What are the key properties of [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
[bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane has a molecular weight of 1161.62 g/mol, XLogP of 15.47, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 11571705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).