[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane

C51H50BF9 — CID 162554062

IUPAC[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
SMILESCc1c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1C)c1c(C)c(C)c(C2C=CC(C(F)(F)F)=CC2)c(C)c1C
InChIInChI=1S/C51H50BF9/c1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53,54)55)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(56,57)58)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(59,60)61/h13-17,19-24,39H,18H2,1-12H3
InChIKeyROJFXMRMFNAFPH-UHFFFAOYSA-N
MW844.75 g/mol
LogP13.81
Rot. Bonds6

About [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane

[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane (PubChem CID 162554062) has the molecular formula C51H50BF9 and a molecular weight of 844.75 g/mol. Its IUPAC name is [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane.

Molecular Properties

Compound Name[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
PubChem CID162554062
Molecular FormulaC51H50BF9
Molecular Weight844.75 g/mol
Exact Mass844.39
IUPAC Name[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
SMILESCc1c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1C)c1c(C)c(C)c(C2C=CC(C(F)(F)F)=CC2)c(C)c1C
InChIInChI=1S/C51H50BF9/c1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53,54)55)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(56,57)58)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(59,60)61/h13-17,19-24,39H,18H2,1-12H3
InChIKeyROJFXMRMFNAFPH-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.75
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane with MolForge

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Related Compounds

ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
CID 143543148
4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 163772307
1,2,4,5-tetrafluoro-3-methyl-6-[4-(trifluoromethyl)phenyl]benzene
CID 134628457
(1E,3E,5Z)-7-methyl-3-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
CID 170397759
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445
iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane
CID 162598801
2-[12-(dicyanomethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,6,8-tris[4-(trifluoromethyl)phenyl]-10H-indeno[2,1-b]fluoren-10-yl]propanedinitrile
CID 144950221
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine
CID 142248166
(1R)-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-ol
CID 163923607
trimethyl-[4-[2,4,6-tris[4-(trifluoromethyl)phenyl]-3,5-bis(4-trimethylsilylphenyl)phenyl]phenyl]silane
CID 102366685

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The IUPAC name of [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane (CID 162554062) is [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane.
What is the SMILES notation for [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The canonical SMILES for [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane is Cc1c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1C)c1c(C)c(C)c(C2C=CC(C(F)(F)F)=CC2)c(C)c1C.
What is the InChIKey of [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The InChIKey is ROJFXMRMFNAFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50BF9/c1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53,54)55)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(56,57)58)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(59,60)61/h13-17,19-24,39H,18H2,1-12H3.
What are the key properties of [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane has a molecular weight of 844.75 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-bis[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane is sourced from PubChem (CID 162554062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).