About CID 159975547
CID 159975547 (PubChem CID 159975547) has the molecular formula C126H117B6N12O12+12
and a molecular weight of 2056.27 g/mol.
Molecular Properties
| Compound Name | CID 159975547 |
|---|
| PubChem CID | 159975547 |
|---|
| Molecular Formula | C126H117B6N12O12+12 |
|---|
| Molecular Weight | 2056.27 g/mol |
|---|
| Exact Mass | 2055.94 |
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| IUPAC Name | — |
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| SMILES | OB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.O[B]Oc1ccccc1C[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6O[B]O)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6B(O)O)cc5)cc4)c3)cc2)cc1.O[B]Oc1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6B(O)O)cc5)cc4)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C60H55B3N6O6.C42H39B2N4O4.C24H23BN2O2/c70-61-74-59-11-5-2-8-56(59)44-68-33-21-53(22-34-68)50-15-27-65(28-16-50)41-47-37-46(40-64-25-13-49(14-26-64)52-19-31-67(32-20-52)43-55-7-1-4-10-58(55)63(72)73)38-48(39-47)42-66-29-17-51(18-30-66)54-23-35-69(36-24-54)45-57-9-3-6-12-60(57)75-62-71;49-43-52-42-8-4-2-6-40(42)32-48-27-19-38(20-28-48)36-15-23-46(24-16-36)30-34-11-9-33(10-12-34)29-45-21-13-35(14-22-45)37-17-25-47(26-18-37)31-39-5-1-3-7-41(39)44(50)51;28-25(29)24-9-5-4-8-23(24)19-27-16-12-22(13-17-27)21-10-14-26(15-11-21)18-20-6-2-1-3-7-20/h1-39,70-73H,40-45H2;1-28,49-51H,29-32H2;1-17,28-29H,18-19H2/q+6;+4;+2 |
|---|
| InChIKey | PHVARGJTUZJSOL-UHFFFAOYSA-N |
|---|
| XLogP | 8.85 |
|---|
| TPSA | 256.32 Ų |
|---|
| H-Bond Donors | 9 |
|---|
| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 156 |
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| Complexity | — |
|---|
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2056.27 |
| LogP ≤ 5 | 8.85 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159975547?
The IUPAC name of CID 159975547 (CID 159975547) is not available.
What is the SMILES notation for CID 159975547?
The canonical SMILES for CID 159975547 is OB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1.O[B]Oc1ccccc1C[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6O[B]O)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6B(O)O)cc5)cc4)c3)cc2)cc1.O[B]Oc1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6B(O)O)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 159975547?
The InChIKey is PHVARGJTUZJSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55B3N6O6.C42H39B2N4O4.C24H23BN2O2/c70-61-74-59-11-5-2-8-56(59)44-68-33-21-53(22-34-68)50-15-27-65(28-16-50)41-47-37-46(40-64-25-13-49(14-26-64)52-19-31-67(32-20-52)43-55-7-1-4-10-58(55)63(72)73)38-48(39-47)42-66-29-17-51(18-30-66)54-23-35-69(36-24-54)45-57-9-3-6-12-60(57)75-62-71;49-43-52-42-8-4-2-6-40(42)32-48-27-19-38(20-28-48)36-15-23-46(24-16-36)30-34-11-9-33(10-12-34)29-45-21-13-35(14-22-45)37-17-25-47(26-18-37)31-39-5-1-3-7-41(39)44(50)51;28-25(29)24-9-5-4-8-23(24)19-27-16-12-22(13-17-27)21-10-14-26(15-11-21)18-20-6-2-1-3-7-20/h1-39,70-73H,40-45H2;1-28,49-51H,29-32H2;1-17,28-29H,18-19H2/q+6;+4;+2.
What are the key properties of CID 159975547?
CID 159975547 has a molecular weight of 2056.27 g/mol, XLogP of 8.85, 39 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159975547 is sourced from PubChem (CID 159975547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).