About CID 157309315
CID 157309315 (PubChem CID 157309315) has the molecular formula C97H109B3BrN12O13S3
and a molecular weight of 1859.55 g/mol.
Molecular Properties
| Compound Name | CID 157309315 |
|---|
| PubChem CID | 157309315 |
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| Molecular Formula | C97H109B3BrN12O13S3 |
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| Molecular Weight | 1859.55 g/mol |
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| Exact Mass | 1857.69 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(c2ccnc([N+](C)(C)C)c2)OC1(C)C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.[B] |
|---|
| InChI | InChI=1S/C37H32N5.C29H20BrN3.C14H24BN2O2.C13H21BN2O2.C2H6O3S.2CH4O3S.B/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-13(2)14(3,4)19-15(18-13)11-8-9-16-12(10-11)17(5,6)7;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-5-6(2,3)4;2*1-5(2,3)4;/h4-26H,1-3H3;1-20H;8-10H,1-7H3;7-9H,1-6H3;1-2H3;2*1H3,(H,2,3,4);/q+1;;+1;;;;;/p-2 |
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| InChIKey | DJMYCOTZCJLDGZ-UHFFFAOYSA-L |
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| XLogP | 15.43 |
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| TPSA | 298.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 23 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 129 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1859.55 |
| LogP ≤ 5 | 15.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157309315?
The IUPAC name of CID 157309315 (CID 157309315) is not available.
What is the SMILES notation for CID 157309315?
The canonical SMILES for CID 157309315 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC1(C)OB(c2ccnc([N+](C)(C)C)c2)OC1(C)C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.COS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.[B].
What is the InChIKey of CID 157309315?
The InChIKey is DJMYCOTZCJLDGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H32N5.C29H20BrN3.C14H24BN2O2.C13H21BN2O2.C2H6O3S.2CH4O3S.B/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-13(2)14(3,4)19-15(18-13)11-8-9-16-12(10-11)17(5,6)7;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-5-6(2,3)4;2*1-5(2,3)4;/h4-26H,1-3H3;1-20H;8-10H,1-7H3;7-9H,1-6H3;1-2H3;2*1H3,(H,2,3,4);/q+1;;+1;;;;;/p-2.
What are the key properties of CID 157309315?
CID 157309315 has a molecular weight of 1859.55 g/mol, XLogP of 15.43, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157309315 is sourced from PubChem (CID 157309315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).