bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide

C64H35B2F19O3 — CID 158897714

IUPACbis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.Fc1cc([B-](c2cc(F)c(F)c(F)c2F)(c2cc(F)c(F)c(F)c2F)c2cc(F)c(F)c(F)c2F)c(F)c(F)c1F.[H+].[O-]B([O-])OC(F)=C(F)F
InChIInChI=1S/C24H4BF16.2C19H15.C2BF3O3/c26-9-1-5(13(30)21(38)17(9)34)25(6-2-10(27)18(35)22(39)14(6)31,7-3-11(28)19(36)23(40)15(7)32)8-4-12(29)20(37)24(41)16(8)33;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6)9-3(7)8/h1-4H;2*1-15H;/q-1;2*+1;-2/p+1
InChIKeyJFATYXDSVFVZRA-UHFFFAOYSA-O
MW1234.57 g/mol
LogP13.78
Rot. Bonds10

About bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide

bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide (PubChem CID 158897714) has the molecular formula C64H35B2F19O3 and a molecular weight of 1234.57 g/mol. Its IUPAC name is bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide.

Molecular Properties

Compound Namebis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide
PubChem CID158897714
Molecular FormulaC64H35B2F19O3
Molecular Weight1234.57 g/mol
Exact Mass1234.25
IUPAC Namebis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.Fc1cc([B-](c2cc(F)c(F)c(F)c2F)(c2cc(F)c(F)c(F)c2F)c2cc(F)c(F)c(F)c2F)c(F)c(F)c1F.[H+].[O-]B([O-])OC(F)=C(F)F
InChIInChI=1S/C24H4BF16.2C19H15.C2BF3O3/c26-9-1-5(13(30)21(38)17(9)34)25(6-2-10(27)18(35)22(39)14(6)31,7-3-11(28)19(36)23(40)15(7)32)8-4-12(29)20(37)24(41)16(8)33;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6)9-3(7)8/h1-4H;2*1-15H;/q-1;2*+1;-2/p+1
InChIKeyJFATYXDSVFVZRA-UHFFFAOYSA-O
XLogP13.78
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.57
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide?
The IUPAC name of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide (CID 158897714) is bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide.
What is the SMILES notation for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide?
The canonical SMILES for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.Fc1cc([B-](c2cc(F)c(F)c(F)c2F)(c2cc(F)c(F)c(F)c2F)c2cc(F)c(F)c(F)c2F)c(F)c(F)c1F.[H+].[O-]B([O-])OC(F)=C(F)F.
What is the InChIKey of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide?
The InChIKey is JFATYXDSVFVZRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H4BF16.2C19H15.C2BF3O3/c26-9-1-5(13(30)21(38)17(9)34)25(6-2-10(27)18(35)22(39)14(6)31,7-3-11(28)19(36)23(40)15(7)32)8-4-12(29)20(37)24(41)16(8)33;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(5)2(6)9-3(7)8/h1-4H;2*1-15H;/q-1;2*+1;-2/p+1.
What are the key properties of bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide?
bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide has a molecular weight of 1234.57 g/mol, XLogP of 13.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);dioxido(1,2,2-trifluoroethenoxy)borane;hydron;tetrakis(2,3,4,5-tetrafluorophenyl)boranuide is sourced from PubChem (CID 158897714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).