CID 158065009

C92H82B3Br4LiN16O17- — CID 158065009

About CID 158065009

CID 158065009 (PubChem CID 158065009) has the molecular formula C92H82B3Br4LiN16O17- and a molecular weight of 2044.76 g/mol.

Molecular Properties

• Compound Name: CID 158065009
• PubChem CID: 158065009
• Molecular Formula: C92H82B3Br4LiN16O17-
• Molecular Weight: 2044.76 g/mol
• Exact Mass: 2040.33
• IUPAC Name: —
• SMILES: Brc1cncc(Br)c1.C=C(C)C(=O)NCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(Br)c2)c1.COC(=O)c1cncc(O[B]O)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.[3H-].[Li+].[OH-]
• InChI: InChI=1S/C23H23N5O2.C17H13N3O2.C16H11N3O2.C12H9BrN2O2.C7H8BBrO2.C7H7BNO4.C5H6BNO2.C5H3Br2N.Li.H2O.H/c1-16(2)22(29)27-7-4-8-28-23(30)21-10-20(14-26-15-21)19-9-18(12-25-13-19)17-5-3-6-24-11-17;1-22-17(21)16-6-15(10-20-11-16)14-5-13(8-19-9-14)12-3-2-4-18-7-12;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-17-12(16)10-2-8(4-14-6-10)9-3-11(13)7-15-5-9;9-5-6-3-1-2-4-7(6)8(10)11;1-12-7(10)5-2-6(13-8-11)4-9-3-5;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h3,5-6,9-15H,1,4,7-8H2,2H3,(H,27,29)(H,28,30);2-11H,1H3;1-10H,(H,20,21);2-7H,1H3;1-4,10-11H,5H2;2-4,11H,1H3;1-4,8-9H;1-3H;;1H2;/q;;;;;;;;+1;;-1/p-1/i;;;;;;;;;;1+2
• InChIKey: XUVANHBGLXQRLE-HMPSIPNYSA-M
• XLogP: 9.95
• TPSA: 495.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.76
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158065009?

The IUPAC name of CID 158065009 (CID 158065009) is not available.

What is the SMILES notation for CID 158065009?

The canonical SMILES for CID 158065009 is Brc1cncc(Br)c1.C=C(C)C(=O)NCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cncc(-c2cncc(Br)c2)c1.COC(=O)c1cncc(O[B]O)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.[3H-].[Li+].[OH-].

What is the InChIKey of CID 158065009?

The InChIKey is XUVANHBGLXQRLE-HMPSIPNYSA-M. The full InChI is InChI=1S/C23H23N5O2.C17H13N3O2.C16H11N3O2.C12H9BrN2O2.C7H8BBrO2.C7H7BNO4.C5H6BNO2.C5H3Br2N.Li.H2O.H/c1-16(2)22(29)27-7-4-8-28-23(30)21-10-20(14-26-15-21)19-9-18(12-25-13-19)17-5-3-6-24-11-17;1-22-17(21)16-6-15(10-20-11-16)14-5-13(8-19-9-14)12-3-2-4-18-7-12;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-17-12(16)10-2-8(4-14-6-10)9-3-11(13)7-15-5-9;9-5-6-3-1-2-4-7(6)8(10)11;1-12-7(10)5-2-6(13-8-11)4-9-3-5;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h3,5-6,9-15H,1,4,7-8H2,2H3,(H,27,29)(H,28,30);2-11H,1H3;1-10H,(H,20,21);2-7H,1H3;1-4,10-11H,5H2;2-4,11H,1H3;1-4,8-9H;1-3H;;1H2;/q;;;;;;;;+1;;-1/p-1/i;;;;;;;;;;1+2.

What are the key properties of CID 158065009?

CID 158065009 has a molecular weight of 2044.76 g/mol, XLogP of 9.95, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158065009 is sourced from PubChem (CID 158065009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).