Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
C43H40N4O5 — CID 102307448
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACspiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
SMILESC1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12
InChIInChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30-
InChIKeyMEBTVGVLLJJNTM-QSFOISPVSA-N
MW692.82 g/mol
LogP8.03
Rot. Bonds
About Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] (PubChem CID 102307448) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene].
Molecular Properties
| Compound Name | Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] |
|---|---|
| PubChem CID | 102307448 |
| Molecular Formula | C43H40N4O5 |
| Molecular Weight | 692.82 g/mol |
| Exact Mass | 692.30 |
| IUPAC Name | spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] |
| SMILES | C1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12 |
| InChI | InChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30- |
| InChIKey | MEBTVGVLLJJNTM-QSFOISPVSA-N |
| XLogP | 8.03 |
| TPSA | 102.45 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 692.82 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The IUPAC name of Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] (CID 102307448) is spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene].
What is the SMILES notation for Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The canonical SMILES for Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] is C1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12.
What is the InChIKey of Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The InChIKey is MEBTVGVLLJJNTM-QSFOISPVSA-N. The full InChI is InChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30-.
What are the key properties of Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] has a molecular weight of 692.82 g/mol, XLogP of 8.03, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] is sourced from PubChem (CID 102307448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 102307448 — identifiers, structure, computed properties (public domain)
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