28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
C37H33BO3 — CID 171750733
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
SMILESCc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2
InChIInChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3
InChIKeyUJUSTZNBHODXNM-UHFFFAOYSA-N
MW536.48 g/mol
LogP7.56
Rot. Bonds
About 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (PubChem CID 171750733) has the molecular formula C37H33BO3 and a molecular weight of 536.48 g/mol. Its IUPAC name is 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.
Molecular Properties
| Compound Name | 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene |
|---|---|
| PubChem CID | 171750733 |
| Molecular Formula | C37H33BO3 |
| Molecular Weight | 536.48 g/mol |
| Exact Mass | 536.25 |
| IUPAC Name | 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene |
| SMILES | Cc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2 |
| InChI | InChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3 |
| InChIKey | UJUSTZNBHODXNM-UHFFFAOYSA-N |
| XLogP | 7.56 |
| TPSA | 31.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 536.48 |
| LogP ≤ 5 | 7.56 |
| 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 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The IUPAC name of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (CID 171750733) is 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.
What is the SMILES notation for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The canonical SMILES for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is Cc1cc2c3c(c1)Oc1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1O2)C(C)(C)c1ccc2c(c1-3)CCC2.
What is the InChIKey of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
The InChIKey is UJUSTZNBHODXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BO3/c1-19-14-30-33-31(15-19)40-34-24-16-21(36(2,3)4)11-13-28(24)41-35(34)38(33)27-17-23-26(18-29(27)39-30)37(5,6)25-12-10-20-8-7-9-22(20)32(23)25/h10-18H,7-9H2,1-6H3.
What are the key properties of 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?
28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene has a molecular weight of 536.48 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-14,14,21-trimethyl-18,24,32-trioxa-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is sourced from PubChem (CID 171750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171750733 — identifiers, structure, computed properties (public domain)
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