About 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole
2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole (PubChem CID 67988529) has the molecular formula C40H34F2N6
and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole.
Molecular Properties
| Compound Name | 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole |
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| PubChem CID | 67988529 |
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| Molecular Formula | C40H34F2N6 |
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| Molecular Weight | 636.75 g/mol |
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| Exact Mass | 636.28 |
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| IUPAC Name | 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole |
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| SMILES | CC(C)(C)c1ncc2c3ccccc3n(-c3cc(F)cc(-c4cc(F)cc(-n5c6ccccc6c6cnc(C(C)(C)C)nc65)c4)c3)c2n1 |
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| InChI | InChI=1S/C40H34F2N6/c1-39(2,3)37-43-21-31-29-11-7-9-13-33(29)47(35(31)45-37)27-17-23(15-25(41)19-27)24-16-26(42)20-28(18-24)48-34-14-10-8-12-30(34)32-22-44-38(40(4,5)6)46-36(32)48/h7-22H,1-6H3 |
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| InChIKey | DDBGFMCTANONTK-UHFFFAOYSA-N |
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| XLogP | 10.00 |
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| TPSA | 61.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.75 |
| LogP ≤ 5 | 10.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The IUPAC name of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole (CID 67988529) is 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole.
What is the SMILES notation for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The canonical SMILES for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole is CC(C)(C)c1ncc2c3ccccc3n(-c3cc(F)cc(-c4cc(F)cc(-n5c6ccccc6c6cnc(C(C)(C)C)nc65)c4)c3)c2n1.
What is the InChIKey of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The InChIKey is DDBGFMCTANONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2N6/c1-39(2,3)37-43-21-31-29-11-7-9-13-33(29)47(35(31)45-37)27-17-23(15-25(41)19-27)24-16-26(42)20-28(18-24)48-34-14-10-8-12-30(34)32-22-44-38(40(4,5)6)46-36(32)48/h7-22H,1-6H3.
What are the key properties of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole has a molecular weight of 636.75 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 67988529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).