1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene

C74H49BBr3F15O2 — CID 158031093

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc(-c4ccc(C(F)(F)F)cc4C)c3)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C42H26F12.C24H15Br3.C8H8BF3O2/c1-23-11-29(19-35(12-23)40(46,47)48)25-5-3-6-26(14-25)30-16-31(18-33(17-30)38-10-9-34(13-24(38)2)39(43,44)45)27-7-4-8-28(15-27)32-20-36(41(49,50)51)22-37(21-32)42(52,53)54;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h3-22H,1-2H3;1-15H;2-4,13-14H,1H3
InChIKeyFHELGBQTLAMABW-UHFFFAOYSA-N
MW1505.70 g/mol
LogP24.38
Rot. Bonds9

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene

1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene (PubChem CID 158031093) has the molecular formula C74H49BBr3F15O2 and a molecular weight of 1505.70 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
PubChem CID158031093
Molecular FormulaC74H49BBr3F15O2
Molecular Weight1505.70 g/mol
Exact Mass1502.11
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc(-c4ccc(C(F)(F)F)cc4C)c3)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C42H26F12.C24H15Br3.C8H8BF3O2/c1-23-11-29(19-35(12-23)40(46,47)48)25-5-3-6-26(14-25)30-16-31(18-33(17-30)38-10-9-34(13-24(38)2)39(43,44)45)27-7-4-8-28(15-27)32-20-36(41(49,50)51)22-37(21-32)42(52,53)54;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h3-22H,1-2H3;1-15H;2-4,13-14H,1H3
InChIKeyFHELGBQTLAMABW-UHFFFAOYSA-N
XLogP24.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001505.70
LogP ≤ 524.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene (CID 158031093) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene is Brc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc(-c4ccc(C(F)(F)F)cc4C)c3)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?
The InChIKey is FHELGBQTLAMABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F12.C24H15Br3.C8H8BF3O2/c1-23-11-29(19-35(12-23)40(46,47)48)25-5-3-6-26(14-25)30-16-31(18-33(17-30)38-10-9-34(13-24(38)2)39(43,44)45)27-7-4-8-28(15-27)32-20-36(41(49,50)51)22-37(21-32)42(52,53)54;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h3-22H,1-2H3;1-15H;2-4,13-14H,1H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?
1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene has a molecular weight of 1505.70 g/mol, XLogP of 24.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene is sourced from PubChem (CID 158031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).