28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
C45H46BNO — CID 171750717
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3
InChIKeyNWLMEJFOKYEHHT-UHFFFAOYSA-N
MW627.68 g/mol
LogP9.79
Rot. Bonds1
About 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene (PubChem CID 171750717) has the molecular formula C45H46BNO and a molecular weight of 627.68 g/mol. Its IUPAC name is 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene.
Molecular Properties
| Compound Name | 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene |
|---|---|
| PubChem CID | 171750717 |
| Molecular Formula | C45H46BNO |
| Molecular Weight | 627.68 g/mol |
| Exact Mass | 627.37 |
| IUPAC Name | 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene |
| SMILES | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2 |
| InChI | InChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3 |
| InChIKey | NWLMEJFOKYEHHT-UHFFFAOYSA-N |
| XLogP | 9.79 |
| TPSA | 12.47 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 627.68 |
| LogP ≤ 5 | 9.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The IUPAC name of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene (CID 171750717) is 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene.
What is the SMILES notation for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The canonical SMILES for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1-c1ccc5c(c1C4(C)C)CCC5)B3c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
The InChIKey is NWLMEJFOKYEHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46BNO/c1-26-23-36-41-38(24-26)48-37-22-16-29(44(5,6)7)25-35(37)46(41)34-21-20-33-39(32-19-13-27-11-10-12-31(27)40(32)45(33,8)9)42(34)47(36)30-17-14-28(15-18-30)43(2,3)4/h13-25H,10-12H2,1-9H3.
What are the key properties of 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene?
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene has a molecular weight of 627.68 g/mol, XLogP of 9.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene is sourced from PubChem (CID 171750717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171750717 — identifiers, structure, computed properties (public domain)
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