CID 158704356

C201H176B29Br2Cl4F3N2O10 — CID 158704356

About CID 158704356

CID 158704356 (PubChem CID 158704356) has the molecular formula C201H176B29Br2Cl4F3N2O10 and a molecular weight of 3451.78 g/mol.

Molecular Properties

• Compound Name: CID 158704356
• PubChem CID: 158704356
• Molecular Formula: C201H176B29Br2Cl4F3N2O10
• Molecular Weight: 3451.78 g/mol
• Exact Mass: 3451.31
• IUPAC Name: —
• SMILES: C[B-](O)(O)O.O=C=O.O=C=O.[B]c1cc(C)cc(C)c1.[B]c1cc(Cl)cc(Cl)c1.[B]c1ccc(Br)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(F)c(Cl)c1.[B]c1ccc(F)cc1.[B]c1ccc([N+]#[C-])cc1.[B]c1ccc2cc(C)ccc2c1.[B]c1ccc2ccccc2c1.[B]c1cccc(Br)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(Cl)c1.[B]c1cccc(O)c1.[B]c1cccc([N+](=O)[O-])c1.[B]c1cccc2ccccc12.[B]c1ccccc1.[B]c1ccccc1C.[B]c1ccccc1F.[CH3+]
• InChI: InChI=1S/C11H9B.2C10H7B.C8H9B.C7H4BN.13C7H7B.2C6H4BBr.C6H3BCl2.C6H3BClF.C6H4BCl.2C6H4BF.C6H4BNO2.C6H5BO.C6H5B.CH6BO3.2CO2.CH3/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(2)5-8(9)4-6;1-9-7-4-2-6(8)3-5-7;6*1-6-2-4-7(8)5-3-6;6*1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-4-1-5(8)3-6(9)2-4;7-4-1-2-6(9)5(8)3-4;7-5-2-1-3-6(8)4-5;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(4-5)8(9)10;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;1-2(3,4)5;2*2-1-3;/h2-7H,1H3;2*1-7H;3-5H,1-2H3;2-5H;13*2-5H,1H3;2*1-4H;2*1-3H;3*1-4H;1-4H;1-4,8H;1-5H;3-5H,1H3;;;1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;;;+1
• InChIKey: QGKJSRGAIGEHNM-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 196.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3451.78
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158704356?

The IUPAC name of CID 158704356 (CID 158704356) is not available.

What is the SMILES notation for CID 158704356?

The canonical SMILES for CID 158704356 is C[B-](O)(O)O.O=C=O.O=C=O.[B]c1cc(C)cc(C)c1.[B]c1cc(Cl)cc(Cl)c1.[B]c1ccc(Br)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(C)cc1.[B]c1ccc(F)c(Cl)c1.[B]c1ccc(F)cc1.[B]c1ccc([N+]#[C-])cc1.[B]c1ccc2cc(C)ccc2c1.[B]c1ccc2ccccc2c1.[B]c1cccc(Br)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(C)c1.[B]c1cccc(Cl)c1.[B]c1cccc(O)c1.[B]c1cccc([N+](=O)[O-])c1.[B]c1cccc2ccccc12.[B]c1ccccc1.[B]c1ccccc1C.[B]c1ccccc1F.[CH3+].

What is the InChIKey of CID 158704356?

The InChIKey is QGKJSRGAIGEHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9B.2C10H7B.C8H9B.C7H4BN.13C7H7B.2C6H4BBr.C6H3BCl2.C6H3BClF.C6H4BCl.2C6H4BF.C6H4BNO2.C6H5BO.C6H5B.CH6BO3.2CO2.CH3/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-3-7(2)5-8(9)4-6;1-9-7-4-2-6(8)3-5-7;6*1-6-2-4-7(8)5-3-6;6*1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-4-1-5(8)3-6(9)2-4;7-4-1-2-6(9)5(8)3-4;7-5-2-1-3-6(8)4-5;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(4-5)8(9)10;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;1-2(3,4)5;2*2-1-3;/h2-7H,1H3;2*1-7H;3-5H,1-2H3;2-5H;13*2-5H,1H3;2*1-4H;2*1-3H;3*1-4H;1-4H;1-4,8H;1-5H;3-5H,1H3;;;1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1;;;+1.

What are the key properties of CID 158704356?

CID 158704356 has a molecular weight of 3451.78 g/mol, XLogP of 24.38, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158704356 is sourced from PubChem (CID 158704356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).