[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide

C27H23BF12 — CID 139978314

IUPAC[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.FC(F)C(F)[B-](C(F)C(F)F)(C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C19H15.C8H8BF12/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-1(5(14)15)9(2(11)6(16)17,3(12)7(18)19)4(13)8(20)21/h1-15H;1-8H/q+1;-1
InChIKeyMFSZUZKKBHXFAZ-UHFFFAOYSA-N
MW586.27 g/mol
LogP8.82
Rot. Bonds10

About [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide

[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide (PubChem CID 139978314) has the molecular formula C27H23BF12 and a molecular weight of 586.27 g/mol. Its IUPAC name is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide.

Molecular Properties

Compound Name[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide
PubChem CID139978314
Molecular FormulaC27H23BF12
Molecular Weight586.27 g/mol
Exact Mass586.17
IUPAC Name[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.FC(F)C(F)[B-](C(F)C(F)F)(C(F)C(F)F)C(F)C(F)F
InChIInChI=1S/C19H15.C8H8BF12/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-1(5(14)15)9(2(11)6(16)17,3(12)7(18)19)4(13)8(20)21/h1-15H;1-8H/q+1;-1
InChIKeyMFSZUZKKBHXFAZ-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.27
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis([cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene);carbonate
CID 157175757
[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide
CID 139766393
CID 139104503
CID 139104503
[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tungsten(2+)
CID 155768050
(1R)-2,2-difluoro-1-phenylethanol
CID 12955760
CID 158350803
CID 158350803
6-benzhydrylidenecyclohexa-2,4-dien-1-imine
CID 135032177
[phenyl(pyrrolidin-1-yl)methyl] benzoate
CID 162398748
(E)-1,2-diphenylethene-1,2-dithiolate
CID 102075609
[fluoro(fluoro)methyl]benzene
CID 146164458
2-(difluoromethylsulfonyl)-1,2-diphenylethanone
CID 138516005
5-benzhydrylidene-1-phenyl-2H-tetrazole
CID 134873352

Frequently Asked Questions

What is the IUPAC name of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide?
The IUPAC name of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide (CID 139978314) is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide.
What is the SMILES notation for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide?
The canonical SMILES for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.FC(F)C(F)[B-](C(F)C(F)F)(C(F)C(F)F)C(F)C(F)F.
What is the InChIKey of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide?
The InChIKey is MFSZUZKKBHXFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15.C8H8BF12/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-1(5(14)15)9(2(11)6(16)17,3(12)7(18)19)4(13)8(20)21/h1-15H;1-8H/q+1;-1.
What are the key properties of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide?
[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide has a molecular weight of 586.27 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tetrakis(1,2,2-trifluoroethyl)boranuide is sourced from PubChem (CID 139978314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).