About CID 163938306
CID 163938306 (PubChem CID 163938306) has the molecular formula C91H77BBr4N17O10S
and a molecular weight of 1931.22 g/mol.
Molecular Properties
| Compound Name | CID 163938306 |
|---|
| PubChem CID | 163938306 |
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| Molecular Formula | C91H77BBr4N17O10S |
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| Molecular Weight | 1931.22 g/mol |
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| Exact Mass | 1926.26 |
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| IUPAC Name | — |
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| SMILES | BrCc1ccccc1.C.CN(C)c1nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2n1Cc1ccccc1.O=[N+]([O-])c1cc(-c2ccccc2)c2nc(Br)n(Cc3ccccc3)c2c1.O=[N+]([O-])c1cc(-c2ccccc2)c2ncn(Cc3ccccc3)c2c1.O=[N+]([O-])c1cc(Br)c2nc[nH]c2c1.O=[N+]([O-])c1cc(Br)c2ncn(Cc3ccccc3)c2c1.[B]=NS.[H][H] |
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| InChI | InChI=1S/C22H20N4O2.C20H14BrN3O2.C20H15N3O2.C14H10BrN3O2.C7H4BrN3O2.C7H7Br.CH4.BHNS.H2/c1-24(2)22-23-21-19(17-11-7-4-8-12-17)13-18(26(27)28)14-20(21)25(22)15-16-9-5-3-6-10-16;21-20-22-19-17(15-9-5-2-6-10-15)11-16(24(25)26)12-18(19)23(20)13-14-7-3-1-4-8-14;24-23(25)17-11-18(16-9-5-2-6-10-16)20-19(12-17)22(14-21-20)13-15-7-3-1-4-8-15;15-12-6-11(18(19)20)7-13-14(12)16-9-17(13)8-10-4-2-1-3-5-10;8-5-1-4(11(12)13)2-6-7(5)10-3-9-6;8-6-7-4-2-1-3-5-7;;1-2-3;/h3-14H,15H2,1-2H3;1-12H,13H2;1-12,14H,13H2;1-7,9H,8H2;1-3H,(H,9,10);1-5H,6H2;1H4;3H;1H |
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| InChIKey | GTHFKJSFOTUSCS-UHFFFAOYSA-N |
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| XLogP | 24.44 |
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| TPSA | 331.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 124 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1931.22 |
| LogP ≤ 5 | 24.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 163938306?
The IUPAC name of CID 163938306 (CID 163938306) is not available.
What is the SMILES notation for CID 163938306?
The canonical SMILES for CID 163938306 is BrCc1ccccc1.C.CN(C)c1nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2n1Cc1ccccc1.O=[N+]([O-])c1cc(-c2ccccc2)c2nc(Br)n(Cc3ccccc3)c2c1.O=[N+]([O-])c1cc(-c2ccccc2)c2ncn(Cc3ccccc3)c2c1.O=[N+]([O-])c1cc(Br)c2nc[nH]c2c1.O=[N+]([O-])c1cc(Br)c2ncn(Cc3ccccc3)c2c1.[B]=NS.[H][H].
What is the InChIKey of CID 163938306?
The InChIKey is GTHFKJSFOTUSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C20H14BrN3O2.C20H15N3O2.C14H10BrN3O2.C7H4BrN3O2.C7H7Br.CH4.BHNS.H2/c1-24(2)22-23-21-19(17-11-7-4-8-12-17)13-18(26(27)28)14-20(21)25(22)15-16-9-5-3-6-10-16;21-20-22-19-17(15-9-5-2-6-10-15)11-16(24(25)26)12-18(19)23(20)13-14-7-3-1-4-8-14;24-23(25)17-11-18(16-9-5-2-6-10-16)20-19(12-17)22(14-21-20)13-15-7-3-1-4-8-15;15-12-6-11(18(19)20)7-13-14(12)16-9-17(13)8-10-4-2-1-3-5-10;8-5-1-4(11(12)13)2-6-7(5)10-3-9-6;8-6-7-4-2-1-3-5-7;;1-2-3;/h3-14H,15H2,1-2H3;1-12H,13H2;1-12,14H,13H2;1-7,9H,8H2;1-3H,(H,9,10);1-5H,6H2;1H4;3H;1H.
What are the key properties of CID 163938306?
CID 163938306 has a molecular weight of 1931.22 g/mol, XLogP of 24.44, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163938306 is sourced from PubChem (CID 163938306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).