2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole

C36H25BN2O4 — CID 140889239

About 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole

2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole (PubChem CID 140889239) has the molecular formula C36H25BN2O4 and a molecular weight of 560.42 g/mol. Its IUPAC name is 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole
• PubChem CID: 140889239
• Molecular Formula: C36H25BN2O4
• Molecular Weight: 560.42 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole
• SMILES: c1cc(C2=NCCO2)cc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3cccc(C5=NCCO5)c3)cc2O4)c1
• InChI: InChI=1S/C36H25BN2O4/c1-4-22(18-26(6-1)35-38-14-16-40-35)24-10-12-28-32(20-24)42-30-8-3-9-31-34(30)37(28)29-13-11-25(21-33(29)43-31)23-5-2-7-27(19-23)36-39-15-17-41-36/h1-13,18-21H,14-17H2
• InChIKey: PXVQSQLOYUSUHI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 61.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	5.30
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-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole?

The IUPAC name of 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole (CID 140889239) is 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole?

The canonical SMILES for 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole is c1cc(C2=NCCO2)cc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3cccc(C5=NCCO5)c3)cc2O4)c1.

What is the InChIKey of 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole?

The InChIKey is PXVQSQLOYUSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN2O4/c1-4-22(18-26(6-1)35-38-14-16-40-35)24-10-12-28-32(20-24)42-30-8-3-9-31-34(30)37(28)29-13-11-25(21-33(29)43-31)23-5-2-7-27(19-23)36-39-15-17-41-36/h1-13,18-21H,14-17H2.

What are the key properties of 2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole?

2-[3-[17-[3-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole has a molecular weight of 560.42 g/mol, XLogP of 5.30, 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-(4,5-dihydro-1,3-oxazol-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]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 140889239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).