2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole
C87H44N6O3S3 — CID 130369572
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccc5c(-c6ccc7sc8c(c7c6)c6ccccc6c6c8c7cccc(-c8ccc9sc%10c(c9c8)c8ccccc8c8c9ccccc9n(-c9nc%11ccccc%11o9)c%108)c7n6-c6nc7ccccc7o6)cccc5c4c4ccc5c6ccccc6sc5c43)nc2c1
InChIInChI=1S/C87H44N6O3S3/c1-2-19-53-52(18-1)74-57-22-5-10-30-65(57)91(85-88-62-27-7-11-31-67(62)94-85)81(74)84-76(53)61-44-46(36-42-72(61)99-84)48-24-16-26-58-77-79(93(78(48)58)87-90-64-29-9-13-33-69(64)96-87)55-21-4-3-20-54(55)75-60-43-45(35-41-71(60)98-83(75)77)47-23-15-25-51-49(47)39-40-66-73(51)59-38-37-56-50-17-6-14-34-70(50)97-82(56)80(59)92(66)86-89-63-28-8-12-32-68(63)95-86/h1-44H
InChIKeyCIELJYSTLGMLIV-UHFFFAOYSA-N
MW1317.55 g/mol
LogP25.30
Rot. Bonds5
About 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole
2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole (PubChem CID 130369572) has the molecular formula C87H44N6O3S3 and a molecular weight of 1317.55 g/mol. Its IUPAC name is 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole |
|---|---|
| PubChem CID | 130369572 |
| Molecular Formula | C87H44N6O3S3 |
| Molecular Weight | 1317.55 g/mol |
| Exact Mass | 1316.26 |
| IUPAC Name | 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole |
| SMILES | c1ccc2oc(-n3c4ccc5c(-c6ccc7sc8c(c7c6)c6ccccc6c6c8c7cccc(-c8ccc9sc%10c(c9c8)c8ccccc8c8c9ccccc9n(-c9nc%11ccccc%11o9)c%108)c7n6-c6nc7ccccc7o6)cccc5c4c4ccc5c6ccccc6sc5c43)nc2c1 |
| InChI | InChI=1S/C87H44N6O3S3/c1-2-19-53-52(18-1)74-57-22-5-10-30-65(57)91(85-88-62-27-7-11-31-67(62)94-85)81(74)84-76(53)61-44-46(36-42-72(61)99-84)48-24-16-26-58-77-79(93(78(48)58)87-90-64-29-9-13-33-69(64)96-87)55-21-4-3-20-54(55)75-60-43-45(35-41-71(60)98-83(75)77)47-23-15-25-51-49(47)39-40-66-73(51)59-38-37-56-50-17-6-14-34-70(50)97-82(56)80(59)92(66)86-89-63-28-8-12-32-68(63)95-86/h1-44H |
| InChIKey | CIELJYSTLGMLIV-UHFFFAOYSA-N |
| XLogP | 25.30 |
| TPSA | 92.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1317.55 |
| LogP ≤ 5 | 25.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole (CID 130369572) is 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole is c1ccc2oc(-n3c4ccc5c(-c6ccc7sc8c(c7c6)c6ccccc6c6c8c7cccc(-c8ccc9sc%10c(c9c8)c8ccccc8c8c9ccccc9n(-c9nc%11ccccc%11o9)c%108)c7n6-c6nc7ccccc7o6)cccc5c4c4ccc5c6ccccc6sc5c43)nc2c1.
What is the InChIKey of 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole?
The InChIKey is CIELJYSTLGMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H44N6O3S3/c1-2-19-53-52(18-1)74-57-22-5-10-30-65(57)91(85-88-62-27-7-11-31-67(62)94-85)81(74)84-76(53)61-44-46(36-42-72(61)99-84)48-24-16-26-58-77-79(93(78(48)58)87-90-64-29-9-13-33-69(64)96-87)55-21-4-3-20-54(55)75-60-43-45(35-41-71(60)98-83(75)77)47-23-15-25-51-49(47)39-40-66-73(51)59-38-37-56-50-17-6-14-34-70(50)97-82(56)80(59)92(66)86-89-63-28-8-12-32-68(63)95-86/h1-44H.
What are the key properties of 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole?
2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole has a molecular weight of 1317.55 g/mol, XLogP of 25.30, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[9-(1,3-benzoxazol-2-yl)-7-[24-(1,3-benzoxazol-2-yl)-3-thia-24-azahexacyclo[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-7-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-20-yl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 130369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 130369572 — identifiers, structure, computed properties (public domain)
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