4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C62H44BClN6O2S2 — CID 160610173

About 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 160610173) has the molecular formula C62H44BClN6O2S2 and a molecular weight of 1015.47 g/mol. Its IUPAC name is 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(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-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 160610173
• Molecular Formula: C62H44BClN6O2S2
• Molecular Weight: 1015.47 g/mol
• Exact Mass: 1014.27
• IUPAC Name: 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)OB(c2cccc3c2sc2c(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)nc23)OC1(C)C.Clc1cccc2c1sc1c(-n3c4ccccc4c4ccccc43)nc(-c3ccccc3)nc12
• InChI: InChI=1S/C34H28BN3O2S.C28H16ClN3S/c1-33(2)34(3,4)40-35(39-33)25-18-12-17-24-28-30(41-29(24)25)32(37-31(36-28)21-13-6-5-7-14-21)38-26-19-10-8-15-22(26)23-16-9-11-20-27(23)38;29-21-14-8-13-20-24-26(33-25(20)21)28(31-27(30-24)17-9-2-1-3-10-17)32-22-15-6-4-11-18(22)19-12-5-7-16-23(19)32/h5-20H,1-4H3;1-16H
• InChIKey: RFKJRRHJAPKXTD-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 79.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.47
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(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-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 160610173) is 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(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-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(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-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)OB(c2cccc3c2sc2c(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)nc23)OC1(C)C.Clc1cccc2c1sc1c(-n3c4ccccc4c4ccccc43)nc(-c3ccccc3)nc12.

What is the InChIKey of 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is RFKJRRHJAPKXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BN3O2S.C28H16ClN3S/c1-33(2)34(3,4)40-35(39-33)25-18-12-17-24-28-30(41-29(24)25)32(37-31(36-28)21-13-6-5-7-14-21)38-26-19-10-8-15-22(26)23-16-9-11-20-27(23)38;29-21-14-8-13-20-24-26(33-25(20)21)28(31-27(30-24)17-9-2-1-3-10-17)32-22-15-6-4-11-18(22)19-12-5-7-16-23(19)32/h5-20H,1-4H3;1-16H.

What are the key properties of 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?

4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1015.47 g/mol, XLogP of 16.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 160610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).