About CID 160758374
CID 160758374 (PubChem CID 160758374) has the molecular formula C85H79BCl14N6NaO3
and a molecular weight of 1762.75 g/mol.
Molecular Properties
| Compound Name | CID 160758374 |
|---|
| PubChem CID | 160758374 |
|---|
| Molecular Formula | C85H79BCl14N6NaO3 |
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| Molecular Weight | 1762.75 g/mol |
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| Exact Mass | 1755.18 |
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| IUPAC Name | — |
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| SMILES | C.Cl.Cl.ClCCNc1cc(Cl)cc(Cl)c1.Clc1cc(Cl)c2c(c1)CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.Clc1cc(Cl)c2c(c1)CNCC2.NCCCl.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.O=Cc1cc(Cl)cc(Cl)c1.[B].[C-]#N.[Na+] |
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| InChI | InChI=1S/C29H23Cl2NO2.C28H23Cl2N.C9H9Cl2N.C8H8Cl3N.C7H4Cl2O.C2H6ClN.CN.CH4.B.2ClH.Na/c30-25-18-20-19-32(17-16-24(20)27(31)26(25)28(33)34)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;29-25-18-21-20-31(17-16-26(21)27(30)19-25)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;10-7-3-6-5-12-2-1-8(6)9(11)4-7;9-1-2-12-8-4-6(10)3-7(11)5-8;8-6-1-5(4-10)2-7(9)3-6;3-1-2-4;1-2;;;;;/h1-15,18H,16-17,19H2,(H,33,34);1-15,18-19H,16-17,20H2;3-4,12H,1-2,5H2;3-5,12H,1-2H2;1-4H;1-2,4H2;;1H4;;2*1H;/q;;;;;;-1;;;;;+1 |
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| InChIKey | ZREUXADXWNKQRY-UHFFFAOYSA-N |
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| XLogP | 21.86 |
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| TPSA | 134.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 110 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1762.75 |
| LogP ≤ 5 | 21.86 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 160758374?
The IUPAC name of CID 160758374 (CID 160758374) is not available.
What is the SMILES notation for CID 160758374?
The canonical SMILES for CID 160758374 is C.Cl.Cl.ClCCNc1cc(Cl)cc(Cl)c1.Clc1cc(Cl)c2c(c1)CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.Clc1cc(Cl)c2c(c1)CNCC2.NCCCl.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.O=Cc1cc(Cl)cc(Cl)c1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 160758374?
The InChIKey is ZREUXADXWNKQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO2.C28H23Cl2N.C9H9Cl2N.C8H8Cl3N.C7H4Cl2O.C2H6ClN.CN.CH4.B.2ClH.Na/c30-25-18-20-19-32(17-16-24(20)27(31)26(25)28(33)34)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;29-25-18-21-20-31(17-16-26(21)27(30)19-25)28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;10-7-3-6-5-12-2-1-8(6)9(11)4-7;9-1-2-12-8-4-6(10)3-7(11)5-8;8-6-1-5(4-10)2-7(9)3-6;3-1-2-4;1-2;;;;;/h1-15,18H,16-17,19H2,(H,33,34);1-15,18-19H,16-17,20H2;3-4,12H,1-2,5H2;3-5,12H,1-2H2;1-4H;1-2,4H2;;1H4;;2*1H;/q;;;;;;-1;;;;;+1.
What are the key properties of CID 160758374?
CID 160758374 has a molecular weight of 1762.75 g/mol, XLogP of 21.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160758374 is sourced from PubChem (CID 160758374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).