5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene

C35H34BNO2 — CID 171750917

About 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene

5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene (PubChem CID 171750917) has the molecular formula C35H34BNO2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene.

Molecular Properties

• Compound Name: 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
• PubChem CID: 171750917
• Molecular Formula: C35H34BNO2
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.27
• IUPAC Name: 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
• SMILES: [2H]c1cc2c3c(c1)Oc1cc4c5c6c(ccc5n(C(C)(C)C)c4cc1B3c1cc(C(C)(C)C)ccc1O2)CCC6
• InChI: InChI=1S/C35H34BNO2/c1-34(2,3)21-14-16-28-24(17-21)36-25-19-27-23(18-31(25)39-30-12-8-11-29(38-28)33(30)36)32-22-10-7-9-20(22)13-15-26(32)37(27)35(4,5)6/h8,11-19H,7,9-10H2,1-6H3/i8D
• InChIKey: CPPMZRSJJJPHHQ-BNEYPBHNSA-N
• XLogP: 7.06
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene?

The IUPAC name of 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene (CID 171750917) is 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene.

What is the SMILES notation for 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene?

The canonical SMILES for 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene is [2H]c1cc2c3c(c1)Oc1cc4c5c6c(ccc5n(C(C)(C)C)c4cc1B3c1cc(C(C)(C)C)ccc1O2)CCC6.

What is the InChIKey of 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene?

The InChIKey is CPPMZRSJJJPHHQ-BNEYPBHNSA-N. The full InChI is InChI=1S/C35H34BNO2/c1-34(2,3)21-14-16-28-24(17-21)36-25-19-27-23(18-31(25)39-30-12-8-11-29(38-28)33(30)36)32-22-10-7-9-20(22)13-15-26(32)37(27)35(4,5)6/h8,11-19H,7,9-10H2,1-6H3/i8D.

What are the key properties of 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene?

5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene has a molecular weight of 512.48 g/mol, XLogP of 7.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene is sourced from PubChem (CID 171750917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).