39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
C42H25BN2S — CID 140835072
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1
InChIInChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h1-25H
InChIKeyOVBKSAKKEHWIKA-UHFFFAOYSA-N
MW600.56 g/mol
LogP10.06
Rot. Bonds1
About 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (PubChem CID 140835072) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.
Molecular Properties
| Compound Name | 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene |
|---|---|
| PubChem CID | 140835072 |
| Molecular Formula | C42H25BN2S |
| Molecular Weight | 600.56 g/mol |
| Exact Mass | 600.18 |
| IUPAC Name | 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene |
| SMILES | c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1 |
| InChI | InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h1-25H |
| InChIKey | OVBKSAKKEHWIKA-UHFFFAOYSA-N |
| XLogP | 10.06 |
| TPSA | 8.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 600.56 |
| LogP ≤ 5 | 10.06 |
| 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 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The IUPAC name of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (CID 140835072) is 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.
What is the SMILES notation for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The canonical SMILES for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1.
What is the InChIKey of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The InChIKey is OVBKSAKKEHWIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h1-25H.
What are the key properties of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is sourced from PubChem (CID 140835072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 140835072 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.