2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane

C138H93B2Cl3N6O4S3 — CID 158496324

IUPAC2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)c2sc3ccccc3c2n1.Clc1nc(Cl)c2sc3ccccc3c2n1.OB(O)c1ccccc1.c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C46H28N2S.C40H23ClN2S.C36H31BO2.C10H4Cl2N2S.C6H7BO2/c1-2-12-29(13-3-1)46-47-43(45-44(48-46)40-22-8-9-23-42(40)49-45)34-17-11-16-32(27-34)30-14-10-15-31(26-30)33-24-25-39-37-20-5-4-18-35(37)36-19-6-7-21-38(36)41(39)28-33;41-40-42-37(39-38(43-40)34-17-5-6-18-36(34)44-39)28-12-8-11-26(22-28)24-9-7-10-25(21-24)27-19-20-33-31-15-2-1-13-29(31)30-14-3-4-16-32(30)35(33)23-27;1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6/h1-28H;1-23H;5-23H,1-4H3;1-4H;1-5,8-9H
InChIKeyHJIKFXVQLPCYDL-UHFFFAOYSA-N
MW2123.48 g/mol
LogP37.23
Rot. Bonds11

About 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane

2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 158496324) has the molecular formula C138H93B2Cl3N6O4S3 and a molecular weight of 2123.48 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
PubChem CID158496324
Molecular FormulaC138H93B2Cl3N6O4S3
Molecular Weight2123.48 g/mol
Exact Mass2120.57
IUPAC Name2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)c2sc3ccccc3c2n1.Clc1nc(Cl)c2sc3ccccc3c2n1.OB(O)c1ccccc1.c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C46H28N2S.C40H23ClN2S.C36H31BO2.C10H4Cl2N2S.C6H7BO2/c1-2-12-29(13-3-1)46-47-43(45-44(48-46)40-22-8-9-23-42(40)49-45)34-17-11-16-32(27-34)30-14-10-15-31(26-30)33-24-25-39-37-20-5-4-18-35(37)36-19-6-7-21-38(36)41(39)28-33;41-40-42-37(39-38(43-40)34-17-5-6-18-36(34)44-39)28-12-8-11-26(22-28)24-9-7-10-25(21-24)27-19-20-33-31-15-2-1-13-29(31)30-14-3-4-16-32(30)35(33)23-27;1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6/h1-28H;1-23H;5-23H,1-4H3;1-4H;1-5,8-9H
InChIKeyHJIKFXVQLPCYDL-UHFFFAOYSA-N
XLogP37.23
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002123.48
LogP ≤ 537.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane 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

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161003612
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
CID 156901757
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid
CID 158904867
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane
CID 157468453
(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161432281
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 174024344
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157404500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane (CID 158496324) is 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)c2sc3ccccc3c2n1.Clc1nc(Cl)c2sc3ccccc3c2n1.OB(O)c1ccccc1.c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is HJIKFXVQLPCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S.C40H23ClN2S.C36H31BO2.C10H4Cl2N2S.C6H7BO2/c1-2-12-29(13-3-1)46-47-43(45-44(48-46)40-22-8-9-23-42(40)49-45)34-17-11-16-32(27-34)30-14-10-15-31(26-30)33-24-25-39-37-20-5-4-18-35(37)36-19-6-7-21-38(36)41(39)28-33;41-40-42-37(39-38(43-40)34-17-5-6-18-36(34)44-39)28-12-8-11-26(22-28)24-9-7-10-25(21-24)27-19-20-33-31-15-2-1-13-29(31)30-14-3-4-16-32(30)35(33)23-27;1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6/h1-28H;1-23H;5-23H,1-4H3;1-4H;1-5,8-9H.
What are the key properties of 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 2123.48 g/mol, XLogP of 37.23, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158496324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).