2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
C180H110F3N19O3 — CID 162121356
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCc1ccc2c(c1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(C#N)cc6)c5)n4)ccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.FC(F)(F)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc53)c3ccccc3-4)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
InChIInChI=1S/C63H39N7O.C61H38N6O.C56H33F3N6O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41;1-4-16-41(17-5-1)57-63-53(40-29-27-39(28-30-40)52-25-14-15-35-62-52)38-54(64-57)44-31-34-51-56(37-44)68-55-26-13-12-24-50(55)61(51)48-23-11-10-22-46(48)47-36-45(32-33-49(47)61)60-66-58(42-18-6-2-7-19-42)65-59(67-60)43-20-8-3-9-21-43;57-56(58,59)39-23-14-22-37(32-39)52-61-49(34-16-4-1-5-17-34)62-53(63-52)38-30-31-41-40-24-10-11-26-43(40)55(46(41)33-38)44-27-12-13-29-47(44)66-48-42(25-15-28-45(48)55)54-64-50(35-18-6-2-7-19-35)60-51(65-54)36-20-8-3-9-21-36/h2-37H,1H3;1-38H;1-33H
InChIKeyZHLHNKPMGXSOMN-UHFFFAOYSA-N
MW2643.98 g/mol
LogP42.12
Rot. Bonds20
About 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 162121356) has the molecular formula C180H110F3N19O3 and a molecular weight of 2643.98 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile |
|---|---|
| PubChem CID | 162121356 |
| Molecular Formula | C180H110F3N19O3 |
| Molecular Weight | 2643.98 g/mol |
| Exact Mass | 2641.90 |
| IUPAC Name | 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile |
| SMILES | Cc1ccc2c(c1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(C#N)cc6)c5)n4)ccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.FC(F)(F)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc53)c3ccccc3-4)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1 |
| InChI | InChI=1S/C63H39N7O.C61H38N6O.C56H33F3N6O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41;1-4-16-41(17-5-1)57-63-53(40-29-27-39(28-30-40)52-25-14-15-35-62-52)38-54(64-57)44-31-34-51-56(37-44)68-55-26-13-12-24-50(55)61(51)48-23-11-10-22-46(48)47-36-45(32-33-49(47)61)60-66-58(42-18-6-2-7-19-42)65-59(67-60)43-20-8-3-9-21-43;57-56(58,59)39-23-14-22-37(32-39)52-61-49(34-16-4-1-5-17-34)62-53(63-52)38-30-31-41-40-24-10-11-26-43(40)55(46(41)33-38)44-27-12-13-29-47(44)66-48-42(25-15-28-45(48)55)54-64-50(35-18-6-2-7-19-35)60-51(65-54)36-20-8-3-9-21-36/h2-37H,1H3;1-38H;1-33H |
| InChIKey | ZHLHNKPMGXSOMN-UHFFFAOYSA-N |
| XLogP | 42.12 |
| TPSA | 283.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 205 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.98 |
| LogP ≤ 5 | 42.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 162121356) is 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is Cc1ccc2c(c1)C1(c3ccccc3Oc3cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(C#N)cc6)c5)n4)ccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.FC(F)(F)c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc53)c3ccccc3-4)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is ZHLHNKPMGXSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N7O.C61H38N6O.C56H33F3N6O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41;1-4-16-41(17-5-1)57-63-53(40-29-27-39(28-30-40)52-25-14-15-35-62-52)38-54(64-57)44-31-34-51-56(37-44)68-55-26-13-12-24-50(55)61(51)48-23-11-10-22-46(48)47-36-45(32-33-49(47)61)60-66-58(42-18-6-2-7-19-42)65-59(67-60)43-20-8-3-9-21-43;57-56(58,59)39-23-14-22-37(32-39)52-61-49(34-16-4-1-5-17-34)62-53(63-52)38-30-31-41-40-24-10-11-26-43(40)55(46(41)33-38)44-27-12-13-29-47(44)66-48-42(25-15-28-45(48)55)54-64-50(35-18-6-2-7-19-35)60-51(65-54)36-20-8-3-9-21-36/h2-37H,1H3;1-38H;1-33H.
What are the key properties of 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 2643.98 g/mol, XLogP of 42.12, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3'-[2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine;2,4-diphenyl-6-[2-[4-phenyl-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-1,3,5-triazine;4-[3-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 162121356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162121356 — identifiers, structure, computed properties (public domain)
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