About CID 159579297
CID 159579297 (PubChem CID 159579297) has the molecular formula C33H28B100ClFN2O2
and a molecular weight of 1620.25 g/mol.
Molecular Properties
| Compound Name | CID 159579297 |
|---|
| PubChem CID | 159579297 |
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| Molecular Formula | C33H28B100ClFN2O2 |
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| Molecular Weight | 1620.25 g/mol |
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| Exact Mass | 1639.11 |
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| IUPAC Name | — |
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| SMILES | COc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3cc(Cl)ccc23)C1c1ccc(F)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B] |
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| InChI | InChI=1S/C33H28ClFN2O2.B100/c1-38-30-18-26-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(26)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-52(2)77(51)90(78(53(3)4)54(5)6)96(89(75(47)48)76(49)50)99(95(87(71(39)40)72(41)42)88(73(43)44)74(45)46)100(97(91(79(55(7)8)56(9)10)80(57(11)12)58(13)14)92(81(59(15)16)60(17)18)82(61(19)20)62(21)22)98(93(83(63(23)24)64(25)26)84(65(27)28)66(29)30)94(85(67(31)32)68(33)34)86(69(35)36)70(37)38/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3; |
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| InChIKey | VOWCSFABKVSDCG-UHFFFAOYSA-N |
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| XLogP | -30.29 |
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| TPSA | 37.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 53 |
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| Heavy Atoms | 139 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1620.25 |
| LogP ≤ 5 | -30.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159579297?
The IUPAC name of CID 159579297 (CID 159579297) is not available.
What is the SMILES notation for CID 159579297?
The canonical SMILES for CID 159579297 is COc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3cc(Cl)ccc23)C1c1ccc(F)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159579297?
The InChIKey is VOWCSFABKVSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O2.B100/c1-38-30-18-26-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(26)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-52(2)77(51)90(78(53(3)4)54(5)6)96(89(75(47)48)76(49)50)99(95(87(71(39)40)72(41)42)88(73(43)44)74(45)46)100(97(91(79(55(7)8)56(9)10)80(57(11)12)58(13)14)92(81(59(15)16)60(17)18)82(61(19)20)62(21)22)98(93(83(63(23)24)64(25)26)84(65(27)28)66(29)30)94(85(67(31)32)68(33)34)86(69(35)36)70(37)38/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;.
What are the key properties of CID 159579297?
CID 159579297 has a molecular weight of 1620.25 g/mol, XLogP of -30.29, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159579297 is sourced from PubChem (CID 159579297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).