CID 158981821

C147H160Br3ClFILiMgN5O9 — CID 158981821

About CID 158981821

CID 158981821 (PubChem CID 158981821) has the molecular formula C147H160Br3ClFILiMgN5O9 and a molecular weight of 2593.24 g/mol.

Molecular Properties

• Compound Name: CID 158981821
• PubChem CID: 158981821
• Molecular Formula: C147H160Br3ClFILiMgN5O9
• Molecular Weight: 2593.24 g/mol
• Exact Mass: 2587.85
• IUPAC Name: —
• SMILES: CC(C)(CCc1ccccc1)c1ccc(Br)cc1.CC(C)(CCc1ccccc1)c1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1.CC(C)(CCc1ccccc1)c1ccc(CCC(=O)O)cc1.COC(=O)/C=C/c1ccc(C(C)(C)CCc2ccccc2)cc1.COC(=O)CCc1ccc(C(C)(C)CCc2ccccc2)cc1.FI.Nc1cnc2ccccc2c1.O=C(CCc1ccccc1)c1ccc(Br)cc1.[C-]#[N+]c1ccc(Br)cc1.[CH2-]Cc1ccccc1.[Cl-].[H][H].[Li+].[Mg+2].[OH-]
• InChI: InChI=1S/C29H30N2O.C21H26O2.C21H24O2.C20H24O2.C17H19Br.C15H13BrO.C9H8N2.C8H9.C7H4BrN.ClH.FI.Li.Mg.H2O.H2/c1-29(2,19-18-22-8-4-3-5-9-22)25-15-12-23(13-16-25)14-17-28(32)31-26-20-24-10-6-7-11-27(24)30-21-26;2*1-21(2,16-15-17-7-5-4-6-8-17)19-12-9-18(10-13-19)11-14-20(22)23-3;1-20(2,15-14-16-6-4-3-5-7-16)18-11-8-17(9-12-18)10-13-19(21)22;1-17(2,15-8-10-16(18)11-9-15)13-12-14-6-4-3-5-7-14;16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-8-6-4-3-5-7-8;1-9-7-4-2-6(8)3-5-7;;1-2;;;;/h3-13,15-16,20-21H,14,17-19H2,1-2H3,(H,31,32);4-10,12-13H,11,14-16H2,1-3H3;4-14H,15-16H2,1-3H3;3-9,11-12H,10,13-15H2,1-2H3,(H,21,22);3-11H,12-13H2,1-2H3;1-5,7-10H,6,11H2;1-6H,10H2;3-7H,1-2H2;2-5H;1H;;;;1H2;1H/q;;;;;;;-1;;;;+1;+2;;/p-2/b;;14-11+
• InChIKey: CEGSVGSIKZDVAX-XSELIZAGSA-L
• XLogP: 32.32
• TPSA: 222.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2593.24
LogP ≤ 5	32.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158981821?

The IUPAC name of CID 158981821 (CID 158981821) is not available.

What is the SMILES notation for CID 158981821?

The canonical SMILES for CID 158981821 is CC(C)(CCc1ccccc1)c1ccc(Br)cc1.CC(C)(CCc1ccccc1)c1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1.CC(C)(CCc1ccccc1)c1ccc(CCC(=O)O)cc1.COC(=O)/C=C/c1ccc(C(C)(C)CCc2ccccc2)cc1.COC(=O)CCc1ccc(C(C)(C)CCc2ccccc2)cc1.FI.Nc1cnc2ccccc2c1.O=C(CCc1ccccc1)c1ccc(Br)cc1.[C-]#[N+]c1ccc(Br)cc1.[CH2-]Cc1ccccc1.[Cl-].[H][H].[Li+].[Mg+2].[OH-].

What is the InChIKey of CID 158981821?

The InChIKey is CEGSVGSIKZDVAX-XSELIZAGSA-L. The full InChI is InChI=1S/C29H30N2O.C21H26O2.C21H24O2.C20H24O2.C17H19Br.C15H13BrO.C9H8N2.C8H9.C7H4BrN.ClH.FI.Li.Mg.H2O.H2/c1-29(2,19-18-22-8-4-3-5-9-22)25-15-12-23(13-16-25)14-17-28(32)31-26-20-24-10-6-7-11-27(24)30-21-26;2*1-21(2,16-15-17-7-5-4-6-8-17)19-12-9-18(10-13-19)11-14-20(22)23-3;1-20(2,15-14-16-6-4-3-5-7-16)18-11-8-17(9-12-18)10-13-19(21)22;1-17(2,15-8-10-16(18)11-9-15)13-12-14-6-4-3-5-7-14;16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-8-6-4-3-5-7-8;1-9-7-4-2-6(8)3-5-7;;1-2;;;;/h3-13,15-16,20-21H,14,17-19H2,1-2H3,(H,31,32);4-10,12-13H,11,14-16H2,1-3H3;4-14H,15-16H2,1-3H3;3-9,11-12H,10,13-15H2,1-2H3,(H,21,22);3-11H,12-13H2,1-2H3;1-5,7-10H,6,11H2;1-6H,10H2;3-7H,1-2H2;2-5H;1H;;;;1H2;1H/q;;;;;;;-1;;;;+1;+2;;/p-2/b;;14-11+;;;;;;;;;;;;.

What are the key properties of CID 158981821?

CID 158981821 has a molecular weight of 2593.24 g/mol, XLogP of 32.32, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158981821 is sourced from PubChem (CID 158981821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).