CID 167637456

C102H107B2Br2ClF5K2N12NaO16+ — CID 167637456

About CID 167637456

CID 167637456 (PubChem CID 167637456) has the molecular formula C102H107B2Br2ClF5K2N12NaO16+ and a molecular weight of 2171.11 g/mol.

Molecular Properties

• Compound Name: CID 167637456
• PubChem CID: 167637456
• Molecular Formula: C102H107B2Br2ClF5K2N12NaO16+
• Molecular Weight: 2171.11 g/mol
• Exact Mass: 2167.53
• IUPAC Name: —
• SMILES: C.CCB(CC)CC.CCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CO.Clc1ncccc1Br.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.O=Cc1cc(Oc2ncccc2Br)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[2H]C(=O)OO[CH-]F.[B].[H-].[K+].[K+].[Na+]
• InChI: InChI=1S/C24H24FN3O3.C24H22FN3O3.C22H17BrFN3O3.C17H15FN2O3.C6H15B.C5H3BrClN.C2H2FO3.CH4O.CH4.B.2K.Na.H/c2*1-2-16-4-3-10-26-23(16)31-20-6-7-21(18(12-20)15-29)17-9-11-28(14-17)24(30)22-8-5-19(25)13-27-22;23-19-2-1-8-25-21(19)30-17-4-5-18(15(10-17)13-28)14-7-9-27(12-14)22(29)20-6-3-16(24)11-26-20;18-13-1-4-16(19-8-13)17(23)20-6-5-11(9-20)15-3-2-14(22)7-12(15)10-21;1-4-7(5-2)6-3;6-4-2-1-3-8-5(4)7;3-1-5-6-2-4;1-2;;;;;;/h3-8,10,12-13,17,29H,2,9,11,14-15H2,1H3;3-8,10,12-13,15,17H,2,9,11,14H2,1H3;1-6,8,10-11,13-14H,7,9,12H2;1-4,7-8,10-11,22H,5-6,9H2;4-6H2,1-3H3;1-3H;1-2H;2H,1H3;1H4;;;;;/q;;;;;;-1;;;;3*+1;-1/i;;;;;;2D
• InChIKey: MKZMMFJQROLQJD-ZZBUKZHNSA-N
• XLogP: 11.69
• TPSA: 359.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.11
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167637456?

The IUPAC name of CID 167637456 (CID 167637456) is not available.

What is the SMILES notation for CID 167637456?

The canonical SMILES for CID 167637456 is C.CCB(CC)CC.CCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(C=O)c1.CCc1cccnc1Oc1ccc(C2CCN(C(=O)c3ccc(F)cn3)C2)c(CO)c1.CO.Clc1ncccc1Br.O=Cc1cc(O)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.O=Cc1cc(Oc2ncccc2Br)ccc1C1CCN(C(=O)c2ccc(F)cn2)C1.[2H]C(=O)OO[CH-]F.[B].[H-].[K+].[K+].[Na+].

What is the InChIKey of CID 167637456?

The InChIKey is MKZMMFJQROLQJD-ZZBUKZHNSA-N. The full InChI is InChI=1S/C24H24FN3O3.C24H22FN3O3.C22H17BrFN3O3.C17H15FN2O3.C6H15B.C5H3BrClN.C2H2FO3.CH4O.CH4.B.2K.Na.H/c2*1-2-16-4-3-10-26-23(16)31-20-6-7-21(18(12-20)15-29)17-9-11-28(14-17)24(30)22-8-5-19(25)13-27-22;23-19-2-1-8-25-21(19)30-17-4-5-18(15(10-17)13-28)14-7-9-27(12-14)22(29)20-6-3-16(24)11-26-20;18-13-1-4-16(19-8-13)17(23)20-6-5-11(9-20)15-3-2-14(22)7-12(15)10-21;1-4-7(5-2)6-3;6-4-2-1-3-8-5(4)7;3-1-5-6-2-4;1-2;;;;;;/h3-8,10,12-13,17,29H,2,9,11,14-15H2,1H3;3-8,10,12-13,15,17H,2,9,11,14H2,1H3;1-6,8,10-11,13-14H,7,9,12H2;1-4,7-8,10-11,22H,5-6,9H2;4-6H2,1-3H3;1-3H;1-2H;2H,1H3;1H4;;;;;/q;;;;;;-1;;;;3*+1;-1/i;;;;;;2D;;;;;;;.

What are the key properties of CID 167637456?

CID 167637456 has a molecular weight of 2171.11 g/mol, XLogP of 11.69, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167637456 is sourced from PubChem (CID 167637456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).