CID 160521946

C75H63BCl13FK2N19NaO14PS — CID 160521946

About CID 160521946

CID 160521946 (PubChem CID 160521946) has the molecular formula C75H63BCl13FK2N19NaO14PS and a molecular weight of 2111.39 g/mol.

Molecular Properties

• Compound Name: CID 160521946
• PubChem CID: 160521946
• Molecular Formula: C75H63BCl13FK2N19NaO14PS
• Molecular Weight: 2111.39 g/mol
• Exact Mass: 2103.96
• IUPAC Name: —
• SMILES: CCO.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[2H]CC.[2H]CF.[B].[C-]#[N+]c1ccc(Cl)c(C(=O)OCC)n1.[C-]#[N+]c1ccc(Cl)c(CCl)n1.[C-]#[N+]c1ccc(Cl)c(CN)n1.[C-]#[N+]c1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.[C-]#[N+]c1ccc(Cl)c(CNC=O)n1.[C-]#[N+]c1ccc(Cl)c(CO)n1.[C-]#[N+]c1ccc(Cl)c2cncn12.[H-].[K+].[K+].[Na+].[OH-]
• InChI: InChI=1S/C15H8ClN3O2.C9H7ClN2O2.C8H6ClN3O.C8H4ClN3.C8H5NO2.C7H4Cl2N2.C7H6ClN3.C7H5ClN2O.C2H6O.C2H6.CH3F.CH2O2.B.Cl3OP.Cl2OS.2K.Na.H2O.H/c1-17-13-7-6-11(16)12(18-13)8-19-14(20)9-4-2-3-5-10(9)15(19)21;1-3-14-9(13)8-6(10)4-5-7(11-2)12-8;1-10-8-3-2-6(9)7(12-8)4-11-5-13;1-10-8-3-2-6(9)7-4-11-5-12(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;1-10-7-3-2-5(9)6(4-8)11-7;1-10-7-3-2-5(8)6(4-9)11-7;1-9-7-3-2-5(8)6(4-11)10-7;1-2-3;2*1-2;2-1-3;;1-5(2,3)4;1-4(2)3;;;;;/h2-7H,8H2;4-5H,3H2,1H3;2-3,5H,4H2,(H,11,13);2-5H;1-4H,(H,9,10,11);2-3H,4H2;2-3H,4,9H2;2-3,11H,4H2;3H,2H2,1H3;1-2H3;1H3;1H,(H,2,3);;;;;;;1H2;/q;;;;;;;;;;;;;;;3*+1;;-1/p-2/i;;;;;;;;;2*1D
• InChIKey: XCZSVDQPXUVEFF-GKZKCHQFSA-L
• XLogP: 13.25
• TPSA: 434.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.39
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160521946?

The IUPAC name of CID 160521946 (CID 160521946) is not available.

What is the SMILES notation for CID 160521946?

The canonical SMILES for CID 160521946 is CCO.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[2H]CC.[2H]CF.[B].[C-]#[N+]c1ccc(Cl)c(C(=O)OCC)n1.[C-]#[N+]c1ccc(Cl)c(CCl)n1.[C-]#[N+]c1ccc(Cl)c(CN)n1.[C-]#[N+]c1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.[C-]#[N+]c1ccc(Cl)c(CNC=O)n1.[C-]#[N+]c1ccc(Cl)c(CO)n1.[C-]#[N+]c1ccc(Cl)c2cncn12.[H-].[K+].[K+].[Na+].[OH-].

What is the InChIKey of CID 160521946?

The InChIKey is XCZSVDQPXUVEFF-GKZKCHQFSA-L. The full InChI is InChI=1S/C15H8ClN3O2.C9H7ClN2O2.C8H6ClN3O.C8H4ClN3.C8H5NO2.C7H4Cl2N2.C7H6ClN3.C7H5ClN2O.C2H6O.C2H6.CH3F.CH2O2.B.Cl3OP.Cl2OS.2K.Na.H2O.H/c1-17-13-7-6-11(16)12(18-13)8-19-14(20)9-4-2-3-5-10(9)15(19)21;1-3-14-9(13)8-6(10)4-5-7(11-2)12-8;1-10-8-3-2-6(9)7(12-8)4-11-5-13;1-10-8-3-2-6(9)7-4-11-5-12(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;1-10-7-3-2-5(9)6(4-8)11-7;1-10-7-3-2-5(8)6(4-9)11-7;1-9-7-3-2-5(8)6(4-11)10-7;1-2-3;2*1-2;2-1-3;;1-5(2,3)4;1-4(2)3;;;;;/h2-7H,8H2;4-5H,3H2,1H3;2-3,5H,4H2,(H,11,13);2-5H;1-4H,(H,9,10,11);2-3H,4H2;2-3H,4,9H2;2-3,11H,4H2;3H,2H2,1H3;1-2H3;1H3;1H,(H,2,3);;;;;;;1H2;/q;;;;;;;;;;;;;;;3*+1;;-1/p-2/i;;;;;;;;;2*1D;;;;;;;;;.

What are the key properties of CID 160521946?

CID 160521946 has a molecular weight of 2111.39 g/mol, XLogP of 13.25, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160521946 is sourced from PubChem (CID 160521946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).