2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

C40H33BN2O2S2 — CID 140889167

About 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 140889167) has the molecular formula C40H33BN2O2S2 and a molecular weight of 648.66 g/mol. Its IUPAC name is 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
• PubChem CID: 140889167
• Molecular Formula: C40H33BN2O2S2
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.21
• IUPAC Name: 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
• SMILES: CC1(C)CSC(c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(C6=NC(C)(C)CS6)c4)cc3O5)c2)=N1
• InChI: InChI=1S/C40H33BN2O2S2/c1-39(2)22-46-37(42-39)28-10-5-8-24(18-28)26-14-16-30-34(20-26)44-32-12-7-13-33-36(32)41(30)31-17-15-27(21-35(31)45-33)25-9-6-11-29(19-25)38-43-40(3,4)23-47-38/h5-21H,22-23H2,1-4H3
• InChIKey: NFSAATYHTPTZLS-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	8.29
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 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?

The IUPAC name of 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (CID 140889167) is 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.

What is the SMILES notation for 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?

The canonical SMILES for 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(C6=NC(C)(C)CS6)c4)cc3O5)c2)=N1.

What is the InChIKey of 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?

The InChIKey is NFSAATYHTPTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2O2S2/c1-39(2)22-46-37(42-39)28-10-5-8-24(18-28)26-14-16-30-34(20-26)44-32-12-7-13-33-36(32)41(30)31-17-15-27(21-35(31)45-33)25-9-6-11-29(19-25)38-43-40(3,4)23-47-38/h5-21H,22-23H2,1-4H3.

What are the key properties of 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?

2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 648.66 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[17-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 140889167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).