CID 158706747

C90H87B2Br6Cl6F4N12O11S4 — CID 158706747

About CID 158706747

CID 158706747 (PubChem CID 158706747) has the molecular formula C90H87B2Br6Cl6F4N12O11S4 and a molecular weight of 2430.78 g/mol.

Molecular Properties

• Compound Name: CID 158706747
• PubChem CID: 158706747
• Molecular Formula: C90H87B2Br6Cl6F4N12O11S4
• Molecular Weight: 2430.78 g/mol
• Exact Mass: 2420.89
• IUPAC Name: —
• SMILES: BrB(Br)Br.C.C=CC(=O)Cl.C=CC(=O)N1CC2(C1)CN(c1snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc13)C2.C=CC(=O)N1CC2(C1)CN(c1snc3c(F)c(Br)c(Cl)cc13)C2.CC(C)(C)OC(=O)N1CC2(C1)CN(c1snc3c(F)c(Br)c(Cl)cc13)C2.CC(C)(C)OC(=O)N1CC2(CNC2)C1.COc1cc(O[B]O)c2ccccc2c1.Fc1c(Br)c(Cl)cc2c(Cl)snc12
• InChI: InChI=1S/C26H21ClFN3O2S.C17H18BrClFN3O2S.C15H12BrClFN3OS.C11H10BO3.C10H18N2O2.C7HBrCl2FNS.C3H3ClO.CH4.BBr3/c1-3-21(32)30-11-26(12-30)13-31(14-26)25-19-10-20(27)22(23(28)24(19)29-34-25)18-9-16(33-2)8-15-6-4-5-7-17(15)18;1-16(2,3)25-15(24)23-7-17(8-23)5-22(6-17)14-9-4-10(19)11(18)12(20)13(9)21-26-14;1-2-10(22)20-4-15(5-20)6-21(7-15)14-8-3-9(17)11(16)12(18)13(8)19-23-14;1-14-9-6-8-4-2-3-5-10(8)11(7-9)15-12-13;1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10;8-4-3(9)1-2-6(5(4)11)12-13-7(2)10;1-2-3(4)5;;2-1(3)4/h3-10H,1,11-14H2,2H3;4H,5-8H2,1-3H3;2-3H,1,4-7H2;2-7,13H,1H3;11H,4-7H2,1-3H3;1H;2H,1H2;1H4
• InChIKey: XWLGIEJWAMEVFP-UHFFFAOYSA-N
• XLogP: 25.16
• TPSA: 238.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2430.78
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158706747?

The IUPAC name of CID 158706747 (CID 158706747) is not available.

What is the SMILES notation for CID 158706747?

The canonical SMILES for CID 158706747 is BrB(Br)Br.C.C=CC(=O)Cl.C=CC(=O)N1CC2(C1)CN(c1snc3c(F)c(-c4cc(OC)cc5ccccc45)c(Cl)cc13)C2.C=CC(=O)N1CC2(C1)CN(c1snc3c(F)c(Br)c(Cl)cc13)C2.CC(C)(C)OC(=O)N1CC2(C1)CN(c1snc3c(F)c(Br)c(Cl)cc13)C2.CC(C)(C)OC(=O)N1CC2(CNC2)C1.COc1cc(O[B]O)c2ccccc2c1.Fc1c(Br)c(Cl)cc2c(Cl)snc12.

What is the InChIKey of CID 158706747?

The InChIKey is XWLGIEJWAMEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S.C17H18BrClFN3O2S.C15H12BrClFN3OS.C11H10BO3.C10H18N2O2.C7HBrCl2FNS.C3H3ClO.CH4.BBr3/c1-3-21(32)30-11-26(12-30)13-31(14-26)25-19-10-20(27)22(23(28)24(19)29-34-25)18-9-16(33-2)8-15-6-4-5-7-17(15)18;1-16(2,3)25-15(24)23-7-17(8-23)5-22(6-17)14-9-4-10(19)11(18)12(20)13(9)21-26-14;1-2-10(22)20-4-15(5-20)6-21(7-15)14-8-3-9(17)11(16)12(18)13(8)19-23-14;1-14-9-6-8-4-2-3-5-10(8)11(7-9)15-12-13;1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10;8-4-3(9)1-2-6(5(4)11)12-13-7(2)10;1-2-3(4)5;;2-1(3)4/h3-10H,1,11-14H2,2H3;4H,5-8H2,1-3H3;2-3H,1,4-7H2;2-7,13H,1H3;11H,4-7H2,1-3H3;1H;2H,1H2;1H4;.

What are the key properties of CID 158706747?

CID 158706747 has a molecular weight of 2430.78 g/mol, XLogP of 25.16, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158706747 is sourced from PubChem (CID 158706747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).