CID 158570266

C89H126B4Br2N10NaO15 — CID 158570266

About CID 158570266

CID 158570266 (PubChem CID 158570266) has the molecular formula C89H126B4Br2N10NaO15 and a molecular weight of 1802.09 g/mol.

Molecular Properties

• Compound Name: CID 158570266
• PubChem CID: 158570266
• Molecular Formula: C89H126B4Br2N10NaO15
• Molecular Weight: 1802.09 g/mol
• Exact Mass: 1799.80
• IUPAC Name: —
• SMILES: C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(NC5CCN(C)CC5)cc4)cc23)c1.CC(=O)OOC(C)=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCC(=O)CC1.CN1CCC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCC(Cc2ccc(Br)cc2)CC1.Nc1ccc(Br)cc1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C27H28N6O2.C19H30BNO2.C13H18BrN.C12H24B2O4.C6H6BrN.C6H11NO.C4H6O4.C2H3BO2.Na/c1-3-25(34)31-21-5-4-6-22(15-21)35-27-23-16-24(32-26(23)28-17-29-27)18-7-9-19(10-8-18)30-20-11-13-33(2)14-12-20;1-18(2)19(3,4)23-20(22-18)17-8-6-15(7-9-17)14-16-10-12-21(5)13-11-16;1-15-8-6-12(7-9-15)10-11-2-4-13(14)5-3-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-3-6(8)4-2-5;1-7-4-2-6(8)3-5-7;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-10,15-17,20,30H,1,11-14H2,2H3,(H,31,34)(H,28,29,32);6-9,16H,10-14H2,1-5H3;2-5,12H,6-10H2,1H3;1-8H3;1-4H,8H2;2-5H2,1H3;1-2H3;1H3;/q;;;;;;;-1;+1
• InChIKey: HFSNPEKQWCEBIS-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 282.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.09
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158570266?

The IUPAC name of CID 158570266 (CID 158570266) is not available.

What is the SMILES notation for CID 158570266?

The canonical SMILES for CID 158570266 is C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(NC5CCN(C)CC5)cc4)cc23)c1.CC(=O)OOC(C)=O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCC(=O)CC1.CN1CCC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CN1CCC(Cc2ccc(Br)cc2)CC1.Nc1ccc(Br)cc1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158570266?

The InChIKey is HFSNPEKQWCEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2.C19H30BNO2.C13H18BrN.C12H24B2O4.C6H6BrN.C6H11NO.C4H6O4.C2H3BO2.Na/c1-3-25(34)31-21-5-4-6-22(15-21)35-27-23-16-24(32-26(23)28-17-29-27)18-7-9-19(10-8-18)30-20-11-13-33(2)14-12-20;1-18(2)19(3,4)23-20(22-18)17-8-6-15(7-9-17)14-16-10-12-21(5)13-11-16;1-15-8-6-12(7-9-15)10-11-2-4-13(14)5-3-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-3-6(8)4-2-5;1-7-4-2-6(8)3-5-7;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-10,15-17,20,30H,1,11-14H2,2H3,(H,31,34)(H,28,29,32);6-9,16H,10-14H2,1-5H3;2-5,12H,6-10H2,1H3;1-8H3;1-4H,8H2;2-5H2,1H3;1-2H3;1H3;/q;;;;;;;-1;+1.

What are the key properties of CID 158570266?

CID 158570266 has a molecular weight of 1802.09 g/mol, XLogP of 12.48, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158570266 is sourced from PubChem (CID 158570266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).