3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane
C73H54N4O — CID 144605525
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane
SMILESC=Cc1c(CC)oc2ccc3c(c12)-c1ccccc1C31c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.CC
InChIInChI=1S/C71H48N4O.C2H6/c1-3-52-66(4-2)76-67-40-38-59-68(69(52)67)54-30-14-16-31-56(54)71(59)57-32-17-19-34-64(57)74(51-28-20-27-48(41-51)45-21-8-5-9-22-45)65-43-50(35-37-58(65)71)49-36-39-63-55(42-49)53-29-15-18-33-62(53)75(63)70-72-60(46-23-10-6-11-24-46)44-61(73-70)47-25-12-7-13-26-47;1-2/h3,5-44H,1,4H2,2H3;1-2H3
InChIKeyXABUKGARYYVRJW-UHFFFAOYSA-N
MW1003.26 g/mol
LogP19.37
Rot. Bonds8
About 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane (PubChem CID 144605525) has the molecular formula C73H54N4O and a molecular weight of 1003.26 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane.
Molecular Properties
| Compound Name | 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane |
|---|---|
| PubChem CID | 144605525 |
| Molecular Formula | C73H54N4O |
| Molecular Weight | 1003.26 g/mol |
| Exact Mass | 1002.43 |
| IUPAC Name | 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane |
| SMILES | C=Cc1c(CC)oc2ccc3c(c12)-c1ccccc1C31c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.CC |
| InChI | InChI=1S/C71H48N4O.C2H6/c1-3-52-66(4-2)76-67-40-38-59-68(69(52)67)54-30-14-16-31-56(54)71(59)57-32-17-19-34-64(57)74(51-28-20-27-48(41-51)45-21-8-5-9-22-45)65-43-50(35-37-58(65)71)49-36-39-63-55(42-49)53-29-15-18-33-62(53)75(63)70-72-60(46-23-10-6-11-24-46)44-61(73-70)47-25-12-7-13-26-47;1-2/h3,5-44H,1,4H2,2H3;1-2H3 |
| InChIKey | XABUKGARYYVRJW-UHFFFAOYSA-N |
| XLogP | 19.37 |
| TPSA | 47.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1003.26 |
| LogP ≤ 5 | 19.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane?
The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane (CID 144605525) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane.
What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane?
The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane is C=Cc1c(CC)oc2ccc3c(c12)-c1ccccc1C31c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.CC.
What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane?
The InChIKey is XABUKGARYYVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N4O.C2H6/c1-3-52-66(4-2)76-67-40-38-59-68(69(52)67)54-30-14-16-31-56(54)71(59)57-32-17-19-34-64(57)74(51-28-20-27-48(41-51)45-21-8-5-9-22-45)65-43-50(35-37-58(65)71)49-36-39-63-55(42-49)53-29-15-18-33-62(53)75(63)70-72-60(46-23-10-6-11-24-46)44-61(73-70)47-25-12-7-13-26-47;1-2/h3,5-44H,1,4H2,2H3;1-2H3.
What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane?
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane has a molecular weight of 1003.26 g/mol, XLogP of 19.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1'-ethenyl-2'-ethyl-10-(3-phenylphenyl)spiro[acridine-9,6'-indeno[1,2-e][1]benzofuran];ethane is sourced from PubChem (CID 144605525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 144605525 — identifiers, structure, computed properties (public domain)
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