4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)

C134H108BClN8O2P4PdS2 — CID 157284034

About 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)

4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane) (PubChem CID 157284034) has the molecular formula C134H108BClN8O2P4PdS2 and a molecular weight of 2203.11 g/mol. Its IUPAC name is 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)
• PubChem CID: 157284034
• Molecular Formula: C134H108BClN8O2P4PdS2
• Molecular Weight: 2203.11 g/mol
• Exact Mass: 2200.58
• IUPAC Name: 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)
• SMILES: CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.Nc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2sc3ccccc3c2n1.Nc1nc(Cl)c2sc3ccccc3c2n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H18N4S.C24H24BNO2.4C18H15P.C10H6ClN3S.Pd/c29-28-30-25(27-26(31-28)20-11-5-7-13-24(20)33-27)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;/h1-16H,(H2,29,30,31);5-16H,1-4H3;4*1-15H;1-4H,(H2,12,13,14)
• InChIKey: BAAAFIPRILNAFY-UHFFFAOYSA-N
• XLogP: 29.13
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.11
LogP ≤ 5	29.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)?

The IUPAC name of 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane) (CID 157284034) is 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.Nc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2sc3ccccc3c2n1.Nc1nc(Cl)c2sc3ccccc3c2n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)?

The InChIKey is BAAAFIPRILNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4S.C24H24BNO2.4C18H15P.C10H6ClN3S.Pd/c29-28-30-25(27-26(31-28)20-11-5-7-13-24(20)33-27)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;/h1-16H,(H2,29,30,31);5-16H,1-4H3;4*1-15H;1-4H,(H2,12,13,14);.

What are the key properties of 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)?

4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane) has a molecular weight of 2203.11 g/mol, XLogP of 29.13, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157284034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).