About CID 161442836
CID 161442836 (PubChem CID 161442836) has the molecular formula C105H84B3Br4Cl2F11IN6O13S
and a molecular weight of 2428.76 g/mol.
Molecular Properties
| Compound Name | CID 161442836 |
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| PubChem CID | 161442836 |
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| Molecular Formula | C105H84B3Br4Cl2F11IN6O13S |
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| Molecular Weight | 2428.76 g/mol |
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| Exact Mass | 2423.11 |
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| IUPAC Name | — |
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| SMILES | BrB(Br)Br.C1CCOC1.Cc1ccc(B(O)O)cc1.ClCCl.Fc1ccc(I)cc1.O=c1[nH]ccc2cc(CO)ccc12.O=c1c2ccc(CO)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(F)cc1.O=c1c2ccc(CO)cc2c(Br)cn1-c1ccc(F)cc1.O=c1c2ccc(CO)cc2ccn1-c1ccc(F)cc1.O=c1c2ccc(O)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(F)cc1.[B]=NS |
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| InChI | InChI=1S/C23H15F4NO2.C22H13F4NO2.C16H11BrFNO2.C16H12FNO2.C10H9NO2.C7H9BO2.C6H4FI.C4H8O.CH2Cl2.BBr3.BHNS/c24-17-6-8-18(9-7-17)28-12-21(15-2-4-16(5-3-15)23(25,26)27)20-11-14(13-29)1-10-19(20)22(28)30;23-15-5-7-16(8-6-15)27-12-20(13-1-3-14(4-2-13)22(24,25)26)19-11-17(28)9-10-18(19)21(27)29;17-15-8-19(12-4-2-11(18)3-5-12)16(21)13-6-1-10(9-20)7-14(13)15;17-13-2-4-14(5-3-13)18-8-7-12-9-11(10-19)1-6-15(12)16(18)20;12-6-7-1-2-9-8(5-7)3-4-11-10(9)13;1-6-2-4-7(5-3-6)8(9)10;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;2-1-3;2-1(3)4;1-2-3/h1-12,29H,13H2;1-12,28H;1-8,20H,9H2;1-9,19H,10H2;1-5,12H,6H2,(H,11,13);2-5,9-10H,1H3;1-4H;1-4H2;1H2;;3H |
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| InChIKey | BXPHGZMLHVANCA-UHFFFAOYSA-N |
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| XLogP | 24.52 |
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| TPSA | 284.06 Ų |
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| H-Bond Donors | 9 |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 146 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2428.76 |
| LogP ≤ 5 | 24.52 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161442836?
The IUPAC name of CID 161442836 (CID 161442836) is not available.
What is the SMILES notation for CID 161442836?
The canonical SMILES for CID 161442836 is BrB(Br)Br.C1CCOC1.Cc1ccc(B(O)O)cc1.ClCCl.Fc1ccc(I)cc1.O=c1[nH]ccc2cc(CO)ccc12.O=c1c2ccc(CO)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(F)cc1.O=c1c2ccc(CO)cc2c(Br)cn1-c1ccc(F)cc1.O=c1c2ccc(CO)cc2ccn1-c1ccc(F)cc1.O=c1c2ccc(O)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(F)cc1.[B]=NS.
What is the InChIKey of CID 161442836?
The InChIKey is BXPHGZMLHVANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4NO2.C22H13F4NO2.C16H11BrFNO2.C16H12FNO2.C10H9NO2.C7H9BO2.C6H4FI.C4H8O.CH2Cl2.BBr3.BHNS/c24-17-6-8-18(9-7-17)28-12-21(15-2-4-16(5-3-15)23(25,26)27)20-11-14(13-29)1-10-19(20)22(28)30;23-15-5-7-16(8-6-15)27-12-20(13-1-3-14(4-2-13)22(24,25)26)19-11-17(28)9-10-18(19)21(27)29;17-15-8-19(12-4-2-11(18)3-5-12)16(21)13-6-1-10(9-20)7-14(13)15;17-13-2-4-14(5-3-13)18-8-7-12-9-11(10-19)1-6-15(12)16(18)20;12-6-7-1-2-9-8(5-7)3-4-11-10(9)13;1-6-2-4-7(5-3-6)8(9)10;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;2-1-3;2-1(3)4;1-2-3/h1-12,29H,13H2;1-12,28H;1-8,20H,9H2;1-9,19H,10H2;1-5,12H,6H2,(H,11,13);2-5,9-10H,1H3;1-4H;1-4H2;1H2;;3H.
What are the key properties of CID 161442836?
CID 161442836 has a molecular weight of 2428.76 g/mol, XLogP of 24.52, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161442836 is sourced from PubChem (CID 161442836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).