20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
C42H29BN2 — CID 159625728
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
SMILESCc1ccc(N2c3ccc(C)cc3B3c4c(cccc42)-c2c4c3cccc4cc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C42H29BN2/c1-26-18-21-30(22-19-26)45-36-23-20-27(2)24-34(36)43-33-15-8-10-28-25-38-40(41(39(28)33)32-14-9-17-37(45)42(32)43)31-13-6-7-16-35(31)44(38)29-11-4-3-5-12-29/h3-25H,1-2H3
InChIKeyMOLRBSHRCZTVLW-UHFFFAOYSA-N
MW572.52 g/mol
LogP8.83
Rot. Bonds2
About 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene (PubChem CID 159625728) has the molecular formula C42H29BN2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene.
Molecular Properties
| Compound Name | 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene |
|---|---|
| PubChem CID | 159625728 |
| Molecular Formula | C42H29BN2 |
| Molecular Weight | 572.52 g/mol |
| Exact Mass | 572.24 |
| IUPAC Name | 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene |
| SMILES | Cc1ccc(N2c3ccc(C)cc3B3c4c(cccc42)-c2c4c3cccc4cc3c2c2ccccc2n3-c2ccccc2)cc1 |
| InChI | InChI=1S/C42H29BN2/c1-26-18-21-30(22-19-26)45-36-23-20-27(2)24-34(36)43-33-15-8-10-28-25-38-40(41(39(28)33)32-14-9-17-37(45)42(32)43)31-13-6-7-16-35(31)44(38)29-11-4-3-5-12-29/h3-25H,1-2H3 |
| InChIKey | MOLRBSHRCZTVLW-UHFFFAOYSA-N |
| XLogP | 8.83 |
| TPSA | 8.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 572.52 |
| LogP ≤ 5 | 8.83 |
| 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 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?
The IUPAC name of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene (CID 159625728) is 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene.
What is the SMILES notation for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?
The canonical SMILES for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene is Cc1ccc(N2c3ccc(C)cc3B3c4c(cccc42)-c2c4c3cccc4cc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?
The InChIKey is MOLRBSHRCZTVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2/c1-26-18-21-30(22-19-26)45-36-23-20-27(2)24-34(36)43-33-15-8-10-28-25-38-40(41(39(28)33)32-14-9-17-37(45)42(32)43)31-13-6-7-16-35(31)44(38)29-11-4-3-5-12-29/h3-25H,1-2H3.
What are the key properties of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?
20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene has a molecular weight of 572.52 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene is sourced from PubChem (CID 159625728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159625728 — identifiers, structure, computed properties (public domain)
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