(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide

C85H34B3F48O2-3 — CID 157409532

IUPAC(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([BH2-]c2c(F)c(F)c(COCC3(CC)COC3)c(F)c2F)cc1.FC(F)=C(F)c1c(F)c(F)c([B-](c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)(c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C32BF28.C32H12BF16.C21H22BF4O2/c34-9-1(17(42)29(54)55)10(35)22(47)5(21(9)46)33(6-23(48)11(36)2(12(37)24(6)49)18(43)30(56)57,7-25(50)13(38)3(14(39)26(7)51)19(44)31(58)59)8-27(52)15(40)4(16(41)28(8)53)20(45)32(60)61;1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-3-13-5-7-14(8-6-13)22-16-19(25)17(23)15(18(24)20(16)26)9-27-10-21(4-2)11-28-12-21/h;5-8H,1-4H2;3,5-8H,1,4,9-12,22H2,2H3/q3*-1
InChIKeyBOCNSZWXGMGGRW-UHFFFAOYSA-N
MW2031.54 g/mol
LogP22.24
Rot. Bonds24

About (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide

(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide (PubChem CID 157409532) has the molecular formula C85H34B3F48O2-3 and a molecular weight of 2031.54 g/mol. Its IUPAC name is (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide.

Molecular Properties

Compound Name(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide
PubChem CID157409532
Molecular FormulaC85H34B3F48O2-3
Molecular Weight2031.54 g/mol
Exact Mass2031.21
IUPAC Name(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([BH2-]c2c(F)c(F)c(COCC3(CC)COC3)c(F)c2F)cc1.FC(F)=C(F)c1c(F)c(F)c([B-](c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)(c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C32BF28.C32H12BF16.C21H22BF4O2/c34-9-1(17(42)29(54)55)10(35)22(47)5(21(9)46)33(6-23(48)11(36)2(12(37)24(6)49)18(43)30(56)57,7-25(50)13(38)3(14(39)26(7)51)19(44)31(58)59)8-27(52)15(40)4(16(41)28(8)53)20(45)32(60)61;1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-3-13-5-7-14(8-6-13)22-16-19(25)17(23)15(18(24)20(16)26)9-27-10-21(4-2)11-28-12-21/h;5-8H,1-4H2;3,5-8H,1,4,9-12,22H2,2H3/q3*-1
InChIKeyBOCNSZWXGMGGRW-UHFFFAOYSA-N
XLogP22.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002031.54
LogP ≤ 522.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide?
The IUPAC name of (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide (CID 157409532) is (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide.
What is the SMILES notation for (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide?
The canonical SMILES for (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide is C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1ccc([BH2-]c2c(F)c(F)c(COCC3(CC)COC3)c(F)c2F)cc1.FC(F)=C(F)c1c(F)c(F)c([B-](c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)(c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c2c(F)c(F)c(C(F)=C(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide?
The InChIKey is BOCNSZWXGMGGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32BF28.C32H12BF16.C21H22BF4O2/c34-9-1(17(42)29(54)55)10(35)22(47)5(21(9)46)33(6-23(48)11(36)2(12(37)24(6)49)18(43)30(56)57,7-25(50)13(38)3(14(39)26(7)51)19(44)31(58)59)8-27(52)15(40)4(16(41)28(8)53)20(45)32(60)61;1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-3-13-5-7-14(8-6-13)22-16-19(25)17(23)15(18(24)20(16)26)9-27-10-21(4-2)11-28-12-21/h;5-8H,1-4H2;3,5-8H,1,4,9-12,22H2,2H3/q3*-1.
What are the key properties of (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide?
(4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide has a molecular weight of 2031.54 g/mol, XLogP of 22.24, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-[4-[(3-ethyloxetan-3-yl)methoxymethyl]-2,3,5,6-tetrafluorophenyl]boranuide;tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide;tetrakis[2,3,5,6-tetrafluoro-4-(1,2,2-trifluoroethenyl)phenyl]boranuide is sourced from PubChem (CID 157409532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).