About 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine
10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine (PubChem CID 129290726) has the molecular formula C62H38N10OS
and a molecular weight of 971.12 g/mol. Its IUPAC name is 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine |
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| PubChem CID | 129290726 |
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| Molecular Formula | C62H38N10OS |
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| Molecular Weight | 971.12 g/mol |
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| Exact Mass | 970.30 |
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| IUPAC Name | 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine |
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| SMILES | c1ccc(-c2cc(-c3cccnc3)nc(-c3cc(-c4nc(-c5cccnc5)cc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1 |
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| InChI | InChI=1S/C62H38N10OS/c1-5-23-57-52(19-1)72(53-20-2-6-24-58(53)73-57)56-34-42(71-54-21-3-7-25-59(54)74-60-26-8-4-22-55(60)71)33-43-44(56)31-41(61-67-48(39-15-13-27-63-37-39)35-50(69-61)46-17-9-11-29-65-46)32-45(43)62-68-49(40-16-14-28-64-38-40)36-51(70-62)47-18-10-12-30-66-47/h1-38H |
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| InChIKey | CTBCQBOETFJHDT-UHFFFAOYSA-N |
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| XLogP | 15.51 |
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| TPSA | 118.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 971.12 |
| LogP ≤ 5 | 15.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine?
The IUPAC name of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine (CID 129290726) is 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine.
What is the SMILES notation for 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine?
The canonical SMILES for 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine is c1ccc(-c2cc(-c3cccnc3)nc(-c3cc(-c4nc(-c5cccnc5)cc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1.
What is the InChIKey of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine?
The InChIKey is CTBCQBOETFJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N10OS/c1-5-23-57-52(19-1)72(53-20-2-6-24-58(53)73-57)56-34-42(71-54-21-3-7-25-59(54)74-60-26-8-4-22-55(60)71)33-43-44(56)31-41(61-67-48(39-15-13-27-63-37-39)35-50(69-61)46-17-9-11-29-65-46)32-45(43)62-68-49(40-16-14-28-64-38-40)36-51(70-62)47-18-10-12-30-66-47/h1-38H.
What are the key properties of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine?
10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine has a molecular weight of 971.12 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)naphthalen-1-yl]phenoxazine is sourced from PubChem (CID 129290726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).