About CID 161013726
CID 161013726 (PubChem CID 161013726) has the molecular formula C113H80BBr7N9O4
and a molecular weight of 2198.08 g/mol.
Molecular Properties
| Compound Name | CID 161013726 |
|---|
| PubChem CID | 161013726 |
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| Molecular Formula | C113H80BBr7N9O4 |
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| Molecular Weight | 2198.08 g/mol |
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| Exact Mass | 2190.07 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc2c(-c3ccc4ccccc4c3)c3cc(Br)ccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccccn1.C.Nc1cccnc1.O=C1c2ccc(Br)cc2C(=O)c2ccc(Br)cc21.OC1(c2ccc3ccccc3c2)c2ccc(Br)cc2C(O)(c2ccc3ccccc3c2)c2ccc(Br)cc21.[B].c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1 |
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| InChI | InChI=1S/C34H22Br2O2.C34H20Br2.C14H6Br2O2.2C10H9N3.C5H4BrN.C5H6N2.CH4.B/c35-27-14-16-30-31(19-27)33(37,25-11-9-21-5-1-3-7-23(21)17-25)29-15-13-28(36)20-32(29)34(30,38)26-12-10-22-6-2-4-8-24(22)18-26;35-27-14-16-30-31(19-27)33(25-11-9-21-5-1-3-7-23(21)17-25)29-15-13-28(36)20-32(29)34(30)26-12-10-22-6-2-4-8-24(22)18-26;15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17;2*1-2-7-12-10(5-1)13-9-4-3-6-11-8-9;6-5-3-1-2-4-7-5;6-5-2-1-3-7-4-5;;/h1-20,37-38H;1-20H;1-6H;2*1-8H,(H,12,13);1-4H;1-4H,6H2;1H4; |
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| InChIKey | XLKCILITNTXKTI-UHFFFAOYSA-N |
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| XLogP | 30.75 |
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| TPSA | 202.02 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 134 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2198.08 |
| LogP ≤ 5 | 30.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161013726?
The IUPAC name of CID 161013726 (CID 161013726) is not available.
What is the SMILES notation for CID 161013726?
The canonical SMILES for CID 161013726 is Brc1ccc2c(-c3ccc4ccccc4c3)c3cc(Br)ccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccccn1.C.Nc1cccnc1.O=C1c2ccc(Br)cc2C(=O)c2ccc(Br)cc21.OC1(c2ccc3ccccc3c2)c2ccc(Br)cc2C(O)(c2ccc3ccccc3c2)c2ccc(Br)cc21.[B].c1ccc(Nc2cccnc2)nc1.c1ccc(Nc2cccnc2)nc1.
What is the InChIKey of CID 161013726?
The InChIKey is XLKCILITNTXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br2O2.C34H20Br2.C14H6Br2O2.2C10H9N3.C5H4BrN.C5H6N2.CH4.B/c35-27-14-16-30-31(19-27)33(37,25-11-9-21-5-1-3-7-23(21)17-25)29-15-13-28(36)20-32(29)34(30,38)26-12-10-22-6-2-4-8-24(22)18-26;35-27-14-16-30-31(19-27)33(25-11-9-21-5-1-3-7-23(21)17-25)29-15-13-28(36)20-32(29)34(30)26-12-10-22-6-2-4-8-24(22)18-26;15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17;2*1-2-7-12-10(5-1)13-9-4-3-6-11-8-9;6-5-3-1-2-4-7-5;6-5-2-1-3-7-4-5;;/h1-20,37-38H;1-20H;1-6H;2*1-8H,(H,12,13);1-4H;1-4H,6H2;1H4;.
What are the key properties of CID 161013726?
CID 161013726 has a molecular weight of 2198.08 g/mol, XLogP of 30.75, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161013726 is sourced from PubChem (CID 161013726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).