2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
C41H22N4OS — CID 134361482
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c4oc5ccccc5c4n3)cccc2c1
InChIInChI=1S/C41H22N4OS/c1-2-13-24-23(11-1)12-9-18-27(24)40-43-35-28-16-5-7-20-31(28)46-38(35)41(44-40)45-30-19-10-22-42-36(30)34-26-15-4-3-14-25(26)33-29-17-6-8-21-32(29)47-39(33)37(34)45/h1-22H
InChIKeyXDQURRAEOABYBF-UHFFFAOYSA-N
MW618.72 g/mol
LogP11.21
Rot. Bonds2
About 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134361482) has the molecular formula C41H22N4OS and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine |
|---|---|
| PubChem CID | 134361482 |
| Molecular Formula | C41H22N4OS |
| Molecular Weight | 618.72 g/mol |
| Exact Mass | 618.15 |
| IUPAC Name | 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine |
| SMILES | c1ccc2c(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c4oc5ccccc5c4n3)cccc2c1 |
| InChI | InChI=1S/C41H22N4OS/c1-2-13-24-23(11-1)12-9-18-27(24)40-43-35-28-16-5-7-20-31(28)46-38(35)41(44-40)45-30-19-10-22-42-36(30)34-26-15-4-3-14-25(26)33-29-17-6-8-21-32(29)47-39(33)37(34)45/h1-22H |
| InChIKey | XDQURRAEOABYBF-UHFFFAOYSA-N |
| XLogP | 11.21 |
| TPSA | 56.74 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 618.72 |
| LogP ≤ 5 | 11.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 134361482) is 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(-c3nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7sc6c54)c4oc5ccccc5c4n3)cccc2c1.
What is the InChIKey of 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is XDQURRAEOABYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4OS/c1-2-13-24-23(11-1)12-9-18-27(24)40-43-35-28-16-5-7-20-31(28)46-38(35)41(44-40)45-30-19-10-22-42-36(30)34-26-15-4-3-14-25(26)33-29-17-6-8-21-32(29)47-39(33)37(34)45/h1-22H.
What are the key properties of 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 618.72 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-(24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134361482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134361482 — identifiers, structure, computed properties (public domain)
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