28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene
C52H30N4 — CID 130259894
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene
SMILESc1ccc2cc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)cc3)ccc2c1
InChIInChI=1S/C52H30N4/c1-2-13-34-29-35(22-21-31(34)11-1)50-49(53-42-17-7-8-18-43(42)54-50)33-23-26-36(27-24-33)55-44-19-9-5-15-38(44)40-30-41-39-16-6-10-20-45(39)56-46-28-25-32-12-3-4-14-37(32)47(46)48(51(40)55)52(41)56/h1-30H
InChIKeyQXINGHIORJQSCG-UHFFFAOYSA-N
MW710.84 g/mol
LogP13.52
Rot. Bonds3
About 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene
28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene (PubChem CID 130259894) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene.
Molecular Properties
| Compound Name | 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene |
|---|---|
| PubChem CID | 130259894 |
| Molecular Formula | C52H30N4 |
| Molecular Weight | 710.84 g/mol |
| Exact Mass | 710.25 |
| IUPAC Name | 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene |
| SMILES | c1ccc2cc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)cc3)ccc2c1 |
| InChI | InChI=1S/C52H30N4/c1-2-13-34-29-35(22-21-31(34)11-1)50-49(53-42-17-7-8-18-43(42)54-50)33-23-26-36(27-24-33)55-44-19-9-5-15-38(44)40-30-41-39-16-6-10-20-45(39)56-46-28-25-32-12-3-4-14-37(32)47(46)48(51(40)55)52(41)56/h1-30H |
| InChIKey | QXINGHIORJQSCG-UHFFFAOYSA-N |
| XLogP | 13.52 |
| TPSA | 35.12 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 56 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 710.84 |
| LogP ≤ 5 | 13.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Frequently Asked Questions
What is the IUPAC name of 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene?
The IUPAC name of 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene (CID 130259894) is 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene.
What is the SMILES notation for 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene?
The canonical SMILES for 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene is c1ccc2cc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)cc3)ccc2c1.
What is the InChIKey of 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene?
The InChIKey is QXINGHIORJQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-2-13-34-29-35(22-21-31(34)11-1)50-49(53-42-17-7-8-18-43(42)54-50)33-23-26-36(27-24-33)55-44-19-9-5-15-38(44)40-30-41-39-16-6-10-20-45(39)56-46-28-25-32-12-3-4-14-37(32)47(46)48(51(40)55)52(41)56/h1-30H.
What are the key properties of 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene?
28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene has a molecular weight of 710.84 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[4-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20,22,24,26-tetradecaene is sourced from PubChem (CID 130259894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 130259894 — identifiers, structure, computed properties (public domain)
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