CID 160989126

C119H187BCl2I4NNaO22U — CID 160989126

About CID 160989126

CID 160989126 (PubChem CID 160989126) has the molecular formula C119H187BCl2I4NNaO22U and a molecular weight of 2835.15 g/mol.

Molecular Properties

• Compound Name: CID 160989126
• PubChem CID: 160989126
• Molecular Formula: C119H187BCl2I4NNaO22U
• Molecular Weight: 2835.15 g/mol
• Exact Mass: 2832.97
• IUPAC Name: —
• SMILES: C/C=C/C(=O)C1C(C)C(O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C2OC2CC1(C)C.C1CCOC1.CC#N.ClCCl.[2H][B].[Na+].[OH-].[U]
• InChI: InChI=1S/2C15H23IO3.2C15H22O3.2C13H21IO2.2C13H20O2.C4H8O.C2H3N.CH2Cl2.BH.Na.H2O.U/c2*1-6-7-12(18)13-9(2)14(19-10(3)17)11(16)8-15(13,4)5;2*1-6-7-12(17)14-10(2)13(18-11(3)16)8-9-15(14,4)5;2*1-5-6-10(15)11-8(2)12(16)9(14)7-13(11,3)4;1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4;1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4;1-2-4-5-3-1;1-2-3;2-1-3;;;;/h2*6-7,9,11,13-14H,8H2,1-5H3;2*6-10,13-14H,1-5H3;2*5-6,8-9,11-12,16H,7H2,1-4H3;5-6,8,10-12H,7H2,1-4H3;5-10,12,14H,1-4H3;1-4H2;1H3;1H2;1H;;1H2;/q;;;;;;;;;;;;+1;;/p-1/b4*7-6+;4*6-5+;;;;;;;/i;;;;;;;;;;;1D
• InChIKey: KYORSMIFHUFOLJ-KMBGORDVSA-M
• XLogP: 22.73
• TPSA: 378.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2835.15
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160989126?

The IUPAC name of CID 160989126 (CID 160989126) is not available.

What is the SMILES notation for CID 160989126?

The canonical SMILES for CID 160989126 is C/C=C/C(=O)C1C(C)C(O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C(OC(C)=O)C=CC1(C)C.C/C=C/C(=O)C1C(C)C2OC2CC1(C)C.C1CCOC1.CC#N.ClCCl.[2H][B].[Na+].[OH-].[U].

What is the InChIKey of CID 160989126?

The InChIKey is KYORSMIFHUFOLJ-KMBGORDVSA-M. The full InChI is InChI=1S/2C15H23IO3.2C15H22O3.2C13H21IO2.2C13H20O2.C4H8O.C2H3N.CH2Cl2.BH.Na.H2O.U/c2*1-6-7-12(18)13-9(2)14(19-10(3)17)11(16)8-15(13,4)5;2*1-6-7-12(17)14-10(2)13(18-11(3)16)8-9-15(14,4)5;2*1-5-6-10(15)11-8(2)12(16)9(14)7-13(11,3)4;1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4;1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4;1-2-4-5-3-1;1-2-3;2-1-3;;;;/h2*6-7,9,11,13-14H,8H2,1-5H3;2*6-10,13-14H,1-5H3;2*5-6,8-9,11-12,16H,7H2,1-4H3;5-6,8,10-12H,7H2,1-4H3;5-10,12,14H,1-4H3;1-4H2;1H3;1H2;1H;;1H2;/q;;;;;;;;;;;;+1;;/p-1/b4*7-6+;4*6-5+;;;;;;;/i;;;;;;;;;;;1D;;;.

What are the key properties of CID 160989126?

CID 160989126 has a molecular weight of 2835.15 g/mol, XLogP of 22.73, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160989126 is sourced from PubChem (CID 160989126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).