About CID 158091149
CID 158091149 (PubChem CID 158091149) has the molecular formula C68H67B3Br3F7N10O13
and a molecular weight of 1638.48 g/mol.
Molecular Properties
| Compound Name | CID 158091149 |
|---|
| PubChem CID | 158091149 |
|---|
| Molecular Formula | C68H67B3Br3F7N10O13 |
|---|
| Molecular Weight | 1638.48 g/mol |
|---|
| Exact Mass | 1635.27 |
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| IUPAC Name | — |
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| SMILES | C.C.C=Cc1ccc(F)c2[nH]c(C(=O)OC)cc12.CCc1ccc(F)c2[nH]c(C(=O)O)cc12.CCc1ccc(F)c2[nH]c(C(=O)OC)cc12.COC(=O)/C(=C/c1cc(F)ccc1Br)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.O=Cc1cc(F)ccc1Br.[2H][B].[B]C.[B]F |
|---|
| InChI | InChI=1S/C12H12FNO2.C12H10FNO2.C11H10FNO2.C10H7BrFN3O2.C10H7BrFNO2.C7H4BrFO.C3H5N3O2.CH3B.2CH4.BF.BH/c2*1-3-7-4-5-9(13)11-8(7)6-10(14-11)12(15)16-2;1-2-6-3-4-8(12)10-7(6)5-9(13-10)11(14)15;1-17-10(16)9(14-15-13)5-6-4-7(12)2-3-8(6)11;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;8-7-2-1-6(9)3-5(7)4-10;1-8-3(7)2-5-6-4;1-2;;;1-2;/h4-6,14H,3H2,1-2H3;3-6,14H,1H2,2H3;3-5,13H,2H2,1H3,(H,14,15);2-5H,1H3;2-4,13H,1H3;1-4H;2H2,1H3;1H3;2*1H4;;1H/b;;;9-5-;;;;;;;;/i;;;;;;;;;;;1D |
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| InChIKey | ARLJXTBEUANIHB-ADLAORRISA-N |
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| XLogP | 17.97 |
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| TPSA | 346.55 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 104 |
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| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1638.48 |
| LogP ≤ 5 | 17.97 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158091149?
The IUPAC name of CID 158091149 (CID 158091149) is not available.
What is the SMILES notation for CID 158091149?
The canonical SMILES for CID 158091149 is C.C.C=Cc1ccc(F)c2[nH]c(C(=O)OC)cc12.CCc1ccc(F)c2[nH]c(C(=O)O)cc12.CCc1ccc(F)c2[nH]c(C(=O)OC)cc12.COC(=O)/C(=C/c1cc(F)ccc1Br)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.O=Cc1cc(F)ccc1Br.[2H][B].[B]C.[B]F.
What is the InChIKey of CID 158091149?
The InChIKey is ARLJXTBEUANIHB-ADLAORRISA-N. The full InChI is InChI=1S/C12H12FNO2.C12H10FNO2.C11H10FNO2.C10H7BrFN3O2.C10H7BrFNO2.C7H4BrFO.C3H5N3O2.CH3B.2CH4.BF.BH/c2*1-3-7-4-5-9(13)11-8(7)6-10(14-11)12(15)16-2;1-2-6-3-4-8(12)10-7(6)5-9(13-10)11(14)15;1-17-10(16)9(14-15-13)5-6-4-7(12)2-3-8(6)11;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;8-7-2-1-6(9)3-5(7)4-10;1-8-3(7)2-5-6-4;1-2;;;1-2;/h4-6,14H,3H2,1-2H3;3-6,14H,1H2,2H3;3-5,13H,2H2,1H3,(H,14,15);2-5H,1H3;2-4,13H,1H3;1-4H;2H2,1H3;1H3;2*1H4;;1H/b;;;9-5-;;;;;;;;/i;;;;;;;;;;;1D.
What are the key properties of CID 158091149?
CID 158091149 has a molecular weight of 1638.48 g/mol, XLogP of 17.97, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158091149 is sourced from PubChem (CID 158091149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).