4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C34H28BN3O2S — CID 156628608

About 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 156628608) has the molecular formula C34H28BN3O2S and a molecular weight of 553.50 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 156628608
• Molecular Formula: C34H28BN3O2S
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.20
• IUPAC Name: 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)OB(c2ccc3sc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccccc5)nc4c3c2)OC1(C)C
• InChI: InChI=1S/C34H28BN3O2S/c1-33(2)34(3,4)40-35(39-33)22-18-19-28-25(20-22)29-30(41-28)32(37-31(36-29)21-12-6-5-7-13-21)38-26-16-10-8-14-23(26)24-15-9-11-17-27(24)38/h5-20H,1-4H3
• InChIKey: FPQNANZPEHMDEU-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 156628608) is 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)OB(c2ccc3sc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccccc5)nc4c3c2)OC1(C)C.

What is the InChIKey of 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FPQNANZPEHMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BN3O2S/c1-33(2)34(3,4)40-35(39-33)22-18-19-28-25(20-22)29-30(41-28)32(37-31(36-29)21-12-6-5-7-13-21)38-26-16-10-8-14-23(26)24-15-9-11-17-27(24)38/h5-20H,1-4H3.

What are the key properties of 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 553.50 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 156628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).