2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C113H82BF3N10O5S — CID 158176296

IUPAC2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.O=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc5c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cccc5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H35N5.C32H20F3N3O3S.C28H27BN2O2/c1-5-14-38(15-6-1)48-35-49(55-50(54-48)40-16-7-2-8-17-40)39-28-24-36(25-29-39)44-32-33-47-45(34-44)22-13-23-46(47)37-26-30-43(31-27-37)53-57-51(41-18-9-3-10-19-41)56-52(58-53)42-20-11-4-12-21-42;33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23;1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h1-35H;1-20H;5-19H,1-4H3
InChIKeyFYAQDEAYOGFGFY-UHFFFAOYSA-N
MW1759.84 g/mol
LogP26.85
Rot. Bonds18

About 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 158176296) has the molecular formula C113H82BF3N10O5S and a molecular weight of 1759.84 g/mol. Its IUPAC name is 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID158176296
Molecular FormulaC113H82BF3N10O5S
Molecular Weight1759.84 g/mol
Exact Mass1758.62
IUPAC Name2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)OB(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.O=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc5c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cccc5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H35N5.C32H20F3N3O3S.C28H27BN2O2/c1-5-14-38(15-6-1)48-35-49(55-50(54-48)40-16-7-2-8-17-40)39-28-24-36(25-29-39)44-32-33-47-45(34-44)22-13-23-46(47)37-26-30-43(31-27-37)53-57-51(41-18-9-3-10-19-41)56-52(58-53)42-20-11-4-12-21-42;33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23;1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h1-35H;1-20H;5-19H,1-4H3
InChIKeyFYAQDEAYOGFGFY-UHFFFAOYSA-N
XLogP26.85
TPSA190.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.84
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402373
[5-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402374
[7-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402375
[4-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402376
[5-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402377
[4-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402378
[3-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 134317953
[2-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 134317954
(3-Cyano-5-isocyanophenyl)boronic acid;3-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-5-isocyanobenzonitrile;[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 157051553
2-[4-[5-[4-(4,6-Diphenyl-2-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 157457197
3-(3-Cyanophenyl)-5-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;3-(3-isocyanophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane
CID 157639852
2-[4-[5-[4-(4,6-Diphenyl-2-pyridinyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 157667208

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 158176296) is 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is CC1(C)OB(c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.O=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.c1ccc(-c2cc(-c3ccc(-c4ccc5c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cccc5c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FYAQDEAYOGFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5.C32H20F3N3O3S.C28H27BN2O2/c1-5-14-38(15-6-1)48-35-49(55-50(54-48)40-16-7-2-8-17-40)39-28-24-36(25-29-39)44-32-33-47-45(34-44)22-13-23-46(47)37-26-30-43(31-27-37)53-57-51(41-18-9-3-10-19-41)56-52(58-53)42-20-11-4-12-21-42;33-32(34,35)42(39,40)41-26-18-19-28-25(20-26)12-7-13-27(28)21-14-16-24(17-15-21)31-37-29(22-8-3-1-4-9-22)36-30(38-31)23-10-5-2-6-11-23;1-27(2)28(3,4)33-29(32-27)23-17-15-21(16-18-23)25-19-24(20-11-7-5-8-12-20)30-26(31-25)22-13-9-6-10-14-22/h1-35H;1-20H;5-19H,1-4H3.
What are the key properties of 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 1759.84 g/mol, XLogP of 26.85, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158176296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).