ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane

C55H60BF9 — CID 143543148

IUPACethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
SMILESCC.CC.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(-c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C51H48BF9.2C2H6/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;2*1-2/h13-24H,1-12H3;2*1-2H3
InChIKeyKDOXKDSVLJZFQZ-UHFFFAOYSA-N
MW902.88 g/mol
LogP16.01
Rot. Bonds6

About ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane

ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane (PubChem CID 143543148) has the molecular formula C55H60BF9 and a molecular weight of 902.88 g/mol. Its IUPAC name is ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane.

Molecular Properties

Compound Nameethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
PubChem CID143543148
Molecular FormulaC55H60BF9
Molecular Weight902.88 g/mol
Exact Mass902.46
IUPAC Nameethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane
SMILESCC.CC.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(-c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C51H48BF9.2C2H6/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;2*1-2/h13-24H,1-12H3;2*1-2H3
InChIKeyKDOXKDSVLJZFQZ-UHFFFAOYSA-N
XLogP16.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.88
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[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
1,2,4,5-tetrafluoro-3-methyl-6-[4-(trifluoromethyl)phenyl]benzene
CID 134628457
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
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
trimethyl-[4-[2,4,6-tris[4-(trifluoromethyl)phenyl]-3,5-bis(4-trimethylsilylphenyl)phenyl]phenyl]silane
CID 102366685
1,3-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzene
CID 119000485
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
1-fluoro-3-methoxy-2-[4-(trifluoromethyl)phenyl]benzene
CID 134631184
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
ethane;toluene;trifluoromethylbenzene
CID 161105309

Frequently Asked Questions

What is the IUPAC name of ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The IUPAC name of ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane (CID 143543148) is ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane.
What is the SMILES notation for ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The canonical SMILES for ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane is CC.CC.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(-c2ccc(C(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
The InChIKey is KDOXKDSVLJZFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48BF9.2C2H6/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;2*1-2/h13-24H,1-12H3;2*1-2H3.
What are the key properties of ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane?
ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane has a molecular weight of 902.88 g/mol, XLogP of 16.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris[2,3,5,6-tetramethyl-4-[4-(trifluoromethyl)phenyl]phenyl]borane is sourced from PubChem (CID 143543148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).