(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide

C98H71B4Br4F9N2-4 — CID 123875725

IUPAC(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide
SMILESBrc1ccc([B-](c2ccc(Br)cc2)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.Cc1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc([B-](c4ccccc4)(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/C46H36B2N2.C28H19BF9.C24H16BBr4/c1-7-21-37(22-8-1)47(38-23-9-2-10-24-38,39-25-11-3-12-26-39)45-35-19-33-43(49-45)44-34-20-36-46(50-44)48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42;1-18-2-10-22(11-3-18)29(23-12-4-19(5-13-23)26(30,31)32,24-14-6-20(7-15-24)27(33,34)35)25-16-8-21(9-17-25)28(36,37)38;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-36H;2-17H,1H3;1-16H/q-2;2*-1
InChIKeyOBTAWARISFXQQB-UHFFFAOYSA-N
MW1810.51 g/mol
LogP17.44
Rot. Bonds17

About (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide

(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide (PubChem CID 123875725) has the molecular formula C98H71B4Br4F9N2-4 and a molecular weight of 1810.51 g/mol. Its IUPAC name is (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide.

Molecular Properties

Compound Name(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide
PubChem CID123875725
Molecular FormulaC98H71B4Br4F9N2-4
Molecular Weight1810.51 g/mol
Exact Mass1806.26
IUPAC Name(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide
SMILESBrc1ccc([B-](c2ccc(Br)cc2)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.Cc1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc([B-](c4ccccc4)(c4ccccc4)c4ccccc4)n3)n2)cc1
InChIInChI=1S/C46H36B2N2.C28H19BF9.C24H16BBr4/c1-7-21-37(22-8-1)47(38-23-9-2-10-24-38,39-25-11-3-12-26-39)45-35-19-33-43(49-45)44-34-20-36-46(50-44)48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42;1-18-2-10-22(11-3-18)29(23-12-4-19(5-13-23)26(30,31)32,24-14-6-20(7-15-24)27(33,34)35)25-16-8-21(9-17-25)28(36,37)38;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-36H;2-17H,1H3;1-16H/q-2;2*-1
InChIKeyOBTAWARISFXQQB-UHFFFAOYSA-N
XLogP17.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001810.51
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide with MolForge

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Related Compounds

3-Bromo-6-(4-fluorophenyl)-2-[6-(4-fluorophenyl)-2-pyridinyl]pyridine
CID 20822452
N-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-1,1-diphenylmethanimine
CID 139533033
[3,5-Bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
CID 157261951
3-(1,1-Difluoroethyl)-2-phenyl-6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)-3-(trifluoromethyl)-4-pyridinyl]phenyl]pyridine
CID 163531289
2,4-Bis(4-bromophenyl)-6-[(4-bromophenyl)methyl]pyridine
CID 139186376
2-(1-Adamantyl)-6-[6-(4-bromophenyl)-4-methyl-2-pyridinyl]-4-methylpyridine
CID 162419124
2-(1-Adamantyl)-6-[6-(4-bromophenyl)-4-tert-butyl-2-pyridinyl]-4-tert-butylpyridine
CID 162419125
2-bromo-6-[(1R,2R)-2-(6-bromo-2-pyridinyl)-1,2-bis(4-fluorophenyl)ethyl]pyridine
CID 101847367
2-(4-Bromo-2-fluorophenyl)-6-[2-[6-(4-bromo-2-fluorophenyl)-2-pyridinyl]propan-2-yl]pyridine
CID 141676633
4-Bromo-2-(2,4-difluorophenyl)-6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine
CID 159287600
3-Bromo-6-(2-methylphenyl)-2-[6-(2-methylphenyl)-2-pyridinyl]pyridine
CID 20822450
2-(3-Bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine
CID 57548770

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide?
The IUPAC name of (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide (CID 123875725) is (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide.
What is the SMILES notation for (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide?
The canonical SMILES for (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide is Brc1ccc([B-](c2ccc(Br)cc2)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.Cc1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc([B-](c4ccccc4)(c4ccccc4)c4ccccc4)n3)n2)cc1.
What is the InChIKey of (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide?
The InChIKey is OBTAWARISFXQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36B2N2.C28H19BF9.C24H16BBr4/c1-7-21-37(22-8-1)47(38-23-9-2-10-24-38,39-25-11-3-12-26-39)45-35-19-33-43(49-45)44-34-20-36-46(50-44)48(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42;1-18-2-10-22(11-3-18)29(23-12-4-19(5-13-23)26(30,31)32,24-14-6-20(7-15-24)27(33,34)35)25-16-8-21(9-17-25)28(36,37)38;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-36H;2-17H,1H3;1-16H/q-2;2*-1.
What are the key properties of (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide?
(4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide has a molecular weight of 1810.51 g/mol, XLogP of 17.44, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-tris[4-(trifluoromethyl)phenyl]boranuide;tetrakis(4-bromophenyl)boranuide;triphenyl-[6-(6-triphenylboranuidyl-2-pyridinyl)-2-pyridinyl]boranuide is sourced from PubChem (CID 123875725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).