About CID 159161662
CID 159161662 (PubChem CID 159161662) has the molecular formula C135H88BBrCl2N3
and a molecular weight of 1913.83 g/mol.
Molecular Properties
| Compound Name | CID 159161662 |
|---|
| PubChem CID | 159161662 |
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| Molecular Formula | C135H88BBrCl2N3 |
|---|
| Molecular Weight | 1913.83 g/mol |
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| Exact Mass | 1910.56 |
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| IUPAC Name | — |
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| SMILES | Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(Br)cc21.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc21.[B].c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cccc43)cc2)cc1 |
|---|
| InChI | InChI=1S/C67H46N2.C43H28ClN.C25H14BrCl.B/c1-5-18-47(19-6-1)50-32-38-54(39-33-50)68(53-24-11-4-12-25-53)57-44-45-59-58-26-13-15-28-61(58)67(64(59)46-57)62-29-16-14-27-60(62)66-63(67)30-17-31-65(66)69(55-40-34-51(35-41-55)48-20-7-2-8-21-48)56-42-36-52(37-43-56)49-22-9-3-10-23-49;44-41-21-11-20-39-42(41)36-17-8-10-19-38(36)43(39)37-18-9-7-16-34(37)35-27-26-33(28-40(35)43)45(31-14-5-2-6-15-31)32-24-22-30(23-25-32)29-12-3-1-4-13-29;26-15-12-13-17-16-6-1-3-8-19(16)25(22(17)14-15)20-9-4-2-7-18(20)24-21(25)10-5-11-23(24)27;/h1-46H;1-28H;1-14H; |
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| InChIKey | WYULXNNRLBAIEK-UHFFFAOYSA-N |
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| XLogP | 36.86 |
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| TPSA | 9.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 142 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1913.83 |
| LogP ≤ 5 | 36.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159161662?
The IUPAC name of CID 159161662 (CID 159161662) is not available.
What is the SMILES notation for CID 159161662?
The canonical SMILES for CID 159161662 is Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(Br)cc21.Clc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc21.[B].c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cccc43)cc2)cc1.
What is the InChIKey of CID 159161662?
The InChIKey is WYULXNNRLBAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2.C43H28ClN.C25H14BrCl.B/c1-5-18-47(19-6-1)50-32-38-54(39-33-50)68(53-24-11-4-12-25-53)57-44-45-59-58-26-13-15-28-61(58)67(64(59)46-57)62-29-16-14-27-60(62)66-63(67)30-17-31-65(66)69(55-40-34-51(35-41-55)48-20-7-2-8-21-48)56-42-36-52(37-43-56)49-22-9-3-10-23-49;44-41-21-11-20-39-42(41)36-17-8-10-19-38(36)43(39)37-18-9-7-16-34(37)35-27-26-33(28-40(35)43)45(31-14-5-2-6-15-31)32-24-22-30(23-25-32)29-12-3-1-4-13-29;26-15-12-13-17-16-6-1-3-8-19(16)25(22(17)14-15)20-9-4-2-7-18(20)24-21(25)10-5-11-23(24)27;/h1-46H;1-28H;1-14H;.
What are the key properties of CID 159161662?
CID 159161662 has a molecular weight of 1913.83 g/mol, XLogP of 36.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159161662 is sourced from PubChem (CID 159161662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).