[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium

C96H87BCl2F12N2OPW- — CID 162032447

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium
SMILESCC(C)(C=[W]=Nc1c(Cl)cccc1Cl)c1ccccc1.Cc1cc(C)c(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1cc(C)cc([B-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C42H39OP.C32H24BF12.C10H12.C6H3Cl2N.C6H8N.W/c1-28-22-30(3)40(31(4)23-28)38-26-37(27-39(42(38)43)41-32(5)24-29(2)25-33(41)6)44(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36;1-17-5-18(2)9-25(8-17)33(26-10-19(3)6-21(13-26)29(34,35)36,27-11-20(4)7-22(14-27)30(37,38)39)28-15-23(31(40,41)42)12-24(16-28)32(43,44)45;1-10(2,3)9-7-5-4-6-8-9;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;/h7-27H,1-6H3;5-16H,1-4H3;1,4-8H,2-3H3;1-3H;3-4H,1-2H3;/q;-1;;;-1;/p+1
InChIKeyXONBRCLRQYAGPG-UHFFFAOYSA-O
MW1809.27 g/mol
LogP24.50
Rot. Bonds13

About [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium

[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium (PubChem CID 162032447) has the molecular formula C96H87BCl2F12N2OPW- and a molecular weight of 1809.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium
PubChem CID162032447
Molecular FormulaC96H87BCl2F12N2OPW-
Molecular Weight1809.27 g/mol
Exact Mass1807.53
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium
SMILESCC(C)(C=[W]=Nc1c(Cl)cccc1Cl)c1ccccc1.Cc1cc(C)c(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1cc(C)cc([B-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C42H39OP.C32H24BF12.C10H12.C6H3Cl2N.C6H8N.W/c1-28-22-30(3)40(31(4)23-28)38-26-37(27-39(42(38)43)41-32(5)24-29(2)25-33(41)6)44(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36;1-17-5-18(2)9-25(8-17)33(26-10-19(3)6-21(13-26)29(34,35)36,27-11-20(4)7-22(14-27)30(37,38)39)28-15-23(31(40,41)42)12-24(16-28)32(43,44)45;1-10(2,3)9-7-5-4-6-8-9;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;/h7-27H,1-6H3;5-16H,1-4H3;1,4-8H,2-3H3;1-3H;3-4H,1-2H3;/q;-1;;;-1;/p+1
InChIKeyXONBRCLRQYAGPG-UHFFFAOYSA-O
XLogP24.50
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001809.27
LogP ≤ 524.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium (CID 162032447) is [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium is CC(C)(C=[W]=Nc1c(Cl)cccc1Cl)c1ccccc1.Cc1cc(C)c(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1cc(C)cc([B-](c2cc(C)cc(C(F)(F)F)c2)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccc(C)[n-]1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium?
The InChIKey is XONBRCLRQYAGPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H39OP.C32H24BF12.C10H12.C6H3Cl2N.C6H8N.W/c1-28-22-30(3)40(31(4)23-28)38-26-37(27-39(42(38)43)41-32(5)24-29(2)25-33(41)6)44(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36;1-17-5-18(2)9-25(8-17)33(26-10-19(3)6-21(13-26)29(34,35)36,27-11-20(4)7-22(14-27)30(37,38)39)28-15-23(31(40,41)42)12-24(16-28)32(43,44)45;1-10(2,3)9-7-5-4-6-8-9;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;/h7-27H,1-6H3;5-16H,1-4H3;1,4-8H,2-3H3;1-3H;3-4H,1-2H3;/q;-1;;;-1;/p+1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium?
[3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium has a molecular weight of 1809.27 g/mol, XLogP of 24.50, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(3,5-dimethylphenyl)-bis[3-methyl-5-(trifluoromethyl)phenyl]boranuide;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide;[4-hydroxy-3,5-bis(2,4,6-trimethylphenyl)phenyl]-triphenylphosphanium is sourced from PubChem (CID 162032447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).