CID 158692016

C127H140B4Br3Cl6F4IN14O14P2Pd2 — CID 158692016

About CID 158692016

CID 158692016 (PubChem CID 158692016) has the molecular formula C127H140B4Br3Cl6F4IN14O14P2Pd2 and a molecular weight of 3059.96 g/mol.

Molecular Properties

• Compound Name: CID 158692016
• PubChem CID: 158692016
• Molecular Formula: C127H140B4Br3Cl6F4IN14O14P2Pd2
• Molecular Weight: 3059.96 g/mol
• Exact Mass: 3052.33
• IUPAC Name: —
• SMILES: C.CC(=O)O.CC(=O)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Cl[Pd]Cl.Clc1ccc(I)cc1Br.Cn1cc(-c2ccc(Cl)c(-c3cnc(NC(=O)c4cccc(F)c4F)cn3)c2)cn1.Cn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1.Cn1cc(-c2ccc(Cl)c(Br)c2)cn1.O=C(Nc1cnc(Br)cn1)c1cccc(F)c1F.[B][B].[B]c1cnn(C)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H14ClF2N5O.2C18H15P.C16H20BClN2O2.C11H6BrF2N3O.C10H8BrClN2.C6H3BrClI.3C6H14O2.C4H5BN2.2C2H4O2.CH4.B2.2ClH.2Pd/c1-29-11-13(8-27-29)12-5-6-16(22)15(7-12)18-9-26-19(10-25-18)28-21(30)14-3-2-4-17(23)20(14)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12;12-8-4-16-9(5-15-8)17-11(18)6-2-1-3-7(13)10(6)14;1-14-6-8(5-13-14)7-2-3-10(12)9(11)4-7;7-5-3-4(9)1-2-6(5)8;3*1-5(2,7)6(3,4)8;1-7-3-4(5)2-6-7;2*1-2(3)4;;1-2;;;;/h2-11H,1H3,(H,26,28,30);2*1-15H;6-10H,1-5H3;1-5H,(H,16,17,18);2-6H,1H3;1-3H;3*7-8H,1-4H3;2-3H,1H3;2*1H3,(H,3,4);1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;+2/p-2
• InChIKey: VSJQSXQNKMKFEN-UHFFFAOYSA-L
• XLogP: 26.87
• TPSA: 395.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3059.96
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158692016?

The IUPAC name of CID 158692016 (CID 158692016) is not available.

What is the SMILES notation for CID 158692016?

The canonical SMILES for CID 158692016 is C.CC(=O)O.CC(=O)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Cl[Pd]Cl.Clc1ccc(I)cc1Br.Cn1cc(-c2ccc(Cl)c(-c3cnc(NC(=O)c4cccc(F)c4F)cn3)c2)cn1.Cn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1.Cn1cc(-c2ccc(Cl)c(Br)c2)cn1.O=C(Nc1cnc(Br)cn1)c1cccc(F)c1F.[B][B].[B]c1cnn(C)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 158692016?

The InChIKey is VSJQSXQNKMKFEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H14ClF2N5O.2C18H15P.C16H20BClN2O2.C11H6BrF2N3O.C10H8BrClN2.C6H3BrClI.3C6H14O2.C4H5BN2.2C2H4O2.CH4.B2.2ClH.2Pd/c1-29-11-13(8-27-29)12-5-6-16(22)15(7-12)18-9-26-19(10-25-18)28-21(30)14-3-2-4-17(23)20(14)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12;12-8-4-16-9(5-15-8)17-11(18)6-2-1-3-7(13)10(6)14;1-14-6-8(5-13-14)7-2-3-10(12)9(11)4-7;7-5-3-4(9)1-2-6(5)8;3*1-5(2,7)6(3,4)8;1-7-3-4(5)2-6-7;2*1-2(3)4;;1-2;;;;/h2-11H,1H3,(H,26,28,30);2*1-15H;6-10H,1-5H3;1-5H,(H,16,17,18);2-6H,1H3;1-3H;3*7-8H,1-4H3;2-3H,1H3;2*1H3,(H,3,4);1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;+2/p-2.

What are the key properties of CID 158692016?

CID 158692016 has a molecular weight of 3059.96 g/mol, XLogP of 26.87, 18 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158692016 is sourced from PubChem (CID 158692016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).