28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
C54H39N3 — CID 154962842
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6c6c(c54)C4(CCCCC4)c4ccccc4-6)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C54H39N3/c1-4-18-36(19-5-1)45-34-46(56-53(55-45)37-20-6-2-7-21-37)38-22-16-23-39(33-38)57-47-30-29-35-17-8-9-24-40(35)49(47)50-42-26-11-10-25-41(42)48-43-27-12-13-28-44(43)54(51(48)52(50)57)31-14-3-15-32-54/h1-2,4-13,16-30,33-34H,3,14-15,31-32H2
InChIKeyARKBQCAFZAIWMT-UHFFFAOYSA-N
MW729.93 g/mol
LogP14.11
Rot. Bonds4
About 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (PubChem CID 154962842) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].
Molecular Properties
| Compound Name | 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] |
|---|---|
| PubChem CID | 154962842 |
| Molecular Formula | C54H39N3 |
| Molecular Weight | 729.93 g/mol |
| Exact Mass | 729.31 |
| IUPAC Name | 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] |
| SMILES | c1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6c6c(c54)C4(CCCCC4)c4ccccc4-6)c3)nc(-c3ccccc3)n2)cc1 |
| InChI | InChI=1S/C54H39N3/c1-4-18-36(19-5-1)45-34-46(56-53(55-45)37-20-6-2-7-21-37)38-22-16-23-39(33-38)57-47-30-29-35-17-8-9-24-40(35)49(47)50-42-26-11-10-25-41(42)48-43-27-12-13-28-44(43)54(51(48)52(50)57)31-14-3-15-32-54/h1-2,4-13,16-30,33-34H,3,14-15,31-32H2 |
| InChIKey | ARKBQCAFZAIWMT-UHFFFAOYSA-N |
| XLogP | 14.11 |
| TPSA | 30.71 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 729.93 |
| LogP ≤ 5 | 14.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Frequently Asked Questions
What is the IUPAC name of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The IUPAC name of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] (CID 154962842) is 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane].
What is the SMILES notation for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The canonical SMILES for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is c1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6c6c(c54)C4(CCCCC4)c4ccccc4-6)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
The InChIKey is ARKBQCAFZAIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-4-18-36(19-5-1)45-34-46(56-53(55-45)37-20-6-2-7-21-37)38-22-16-23-39(33-38)57-47-30-29-35-17-8-9-24-40(35)49(47)50-42-26-11-10-25-41(42)48-43-27-12-13-28-44(43)54(51(48)52(50)57)31-14-3-15-32-54/h1-2,4-13,16-30,33-34H,3,14-15,31-32H2.
What are the key properties of 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]?
28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] has a molecular weight of 729.93 g/mol, XLogP of 14.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane] is sourced from PubChem (CID 154962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154962842 — identifiers, structure, computed properties (public domain)
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