2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid

C101H68BF3N10O5S — CID 161476193

IUPAC2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.OB(O)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)ccc45)cc3)n2)cc1
InChIInChI=1S/C50H33N5.C32H20F3N3O3S.C19H15BN2O2/c1-4-13-36(14-5-1)47-52-48(37-15-6-2-7-16-37)54-49(53-47)38-27-25-35(26-28-38)43-20-12-17-41-33-40(31-32-44(41)43)34-23-29-39(30-24-34)50-51-45-21-10-11-22-46(45)55(50)42-18-8-3-9-19-42;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;23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-33H;1-20H;1-13,23-24H
InChIKeyWDTAQDKNEOPZDL-UHFFFAOYSA-N
MW1601.59 g/mol
LogP22.66
Rot. Bonds16

About 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid

2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid (PubChem CID 161476193) has the molecular formula C101H68BF3N10O5S and a molecular weight of 1601.59 g/mol. Its IUPAC name is 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
PubChem CID161476193
Molecular FormulaC101H68BF3N10O5S
Molecular Weight1601.59 g/mol
Exact Mass1600.51
IUPAC Name2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
SMILESO=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.OB(O)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)ccc45)cc3)n2)cc1
InChIInChI=1S/C50H33N5.C32H20F3N3O3S.C19H15BN2O2/c1-4-13-36(14-5-1)47-52-48(37-15-6-2-7-16-37)54-49(53-47)38-27-25-35(26-28-38)43-20-12-17-41-33-40(31-32-44(41)43)34-23-29-39(30-24-34)50-51-45-21-10-11-22-46(45)55(50)42-18-8-3-9-19-42;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;23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-33H;1-20H;1-13,23-24H
InChIKeyWDTAQDKNEOPZDL-UHFFFAOYSA-N
XLogP22.66
TPSA196.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.59
LogP ≤ 522.66
H-Bond Donors ≤ 52
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-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid 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

[6-[4-(1-Phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58037848
[6-[10-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876104
[6-[6-(1-Phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876231
[6-[4-(1-Cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 89063972
14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate
CID 147802349
18-(6-Naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 157063158
4-[6-[4-(1-Phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 157714888
(4-Carbazol-9-ylphenyl)boronic acid;2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline;[6-(4-phenylbenzo[h]quinazolin-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 157760001
2-[4-[4-[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;[4-[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 157822429
6-[4-[6-(10-Naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]benzimidazolo[1,2-c]quinazoline;[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl] trifluoromethanesulfonate;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 158040759
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
5-(6-Naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158199975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid?
The IUPAC name of 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid (CID 161476193) is 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid.
What is the SMILES notation for 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid?
The canonical SMILES for 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid is O=S(=O)(Oc1ccc2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc2c1)C(F)(F)F.OB(O)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)ccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid?
The InChIKey is WDTAQDKNEOPZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5.C32H20F3N3O3S.C19H15BN2O2/c1-4-13-36(14-5-1)47-52-48(37-15-6-2-7-16-37)54-49(53-47)38-27-25-35(26-28-38)43-20-12-17-41-33-40(31-32-44(41)43)34-23-29-39(30-24-34)50-51-45-21-10-11-22-46(45)55(50)42-18-8-3-9-19-42;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;23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-33H;1-20H;1-13,23-24H.
What are the key properties of 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid?
2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid has a molecular weight of 1601.59 g/mol, XLogP of 22.66, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid is sourced from PubChem (CID 161476193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).