About CID 158872578
CID 158872578 (PubChem CID 158872578) has the molecular formula C104H105B2BrN7O2P2
and a molecular weight of 1648.51 g/mol.
Molecular Properties
| Compound Name | CID 158872578 |
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| PubChem CID | 158872578 |
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| Molecular Formula | C104H105B2BrN7O2P2 |
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| Molecular Weight | 1648.51 g/mol |
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| Exact Mass | 1646.72 |
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| IUPAC Name | — |
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| SMILES | C.CC(C)(C)c1ccc2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-n6c7ccccc7c7cccnc76)c5)n4)cc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(-c3cc(-c4ccccc4)cc(Br)n3)c1C2.CC1(C)OB(c2cccc(-n3c4ccccc4c4cccnc43)c2)OC1(C)C.PP.[B] |
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| InChI | InChI=1S/C48H42N4.C32H32BrN.C23H23BN2O2.CH4.B.H4P2/c1-47(2,3)33-21-22-41-38(27-33)39-28-34(48(4,5)6)29-40(45(39)51-41)43-26-32(30-14-8-7-9-15-30)25-42(50-43)31-16-12-17-35(24-31)52-44-20-11-10-18-36(44)37-19-13-23-49-46(37)52;1-31(2,3)23-13-12-21-14-26-27(25(21)17-23)18-24(32(4,5)6)19-28(26)29-15-22(16-30(33)34-29)20-10-8-7-9-11-20;1-22(2)23(3,4)28-24(27-22)16-9-7-10-17(15-16)26-20-13-6-5-11-18(20)19-12-8-14-25-21(19)26;;;1-2/h7-29,51H,1-6H3;7-13,15-19H,14H2,1-6H3;5-15H,1-4H3;1H4;;1-2H2 |
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| InChIKey | BSDVLQGRMITBQD-UHFFFAOYSA-N |
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| XLogP | 27.53 |
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| TPSA | 95.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 118 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1648.51 |
| LogP ≤ 5 | 27.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158872578?
The IUPAC name of CID 158872578 (CID 158872578) is not available.
What is the SMILES notation for CID 158872578?
The canonical SMILES for CID 158872578 is C.CC(C)(C)c1ccc2[nH]c3c(-c4cc(-c5ccccc5)cc(-c5cccc(-n6c7ccccc7c7cccnc76)c5)n4)cc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(-c3cc(-c4ccccc4)cc(Br)n3)c1C2.CC1(C)OB(c2cccc(-n3c4ccccc4c4cccnc43)c2)OC1(C)C.PP.[B].
What is the InChIKey of CID 158872578?
The InChIKey is BSDVLQGRMITBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4.C32H32BrN.C23H23BN2O2.CH4.B.H4P2/c1-47(2,3)33-21-22-41-38(27-33)39-28-34(48(4,5)6)29-40(45(39)51-41)43-26-32(30-14-8-7-9-15-30)25-42(50-43)31-16-12-17-35(24-31)52-44-20-11-10-18-36(44)37-19-13-23-49-46(37)52;1-31(2,3)23-13-12-21-14-26-27(25(21)17-23)18-24(32(4,5)6)19-28(26)29-15-22(16-30(33)34-29)20-10-8-7-9-11-20;1-22(2)23(3,4)28-24(27-22)16-9-7-10-17(15-16)26-20-13-6-5-11-18(20)19-12-8-14-25-21(19)26;;;1-2/h7-29,51H,1-6H3;7-13,15-19H,14H2,1-6H3;5-15H,1-4H3;1H4;;1-2H2.
What are the key properties of CID 158872578?
CID 158872578 has a molecular weight of 1648.51 g/mol, XLogP of 27.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158872578 is sourced from PubChem (CID 158872578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).