CID 158743167

C87H75BCl2IN6Na2O11P2PdS2- — CID 158743167

About CID 158743167

CID 158743167 (PubChem CID 158743167) has the molecular formula C87H75BCl2IN6Na2O11P2PdS2- and a molecular weight of 1867.69 g/mol.

Molecular Properties

• Compound Name: CID 158743167
• PubChem CID: 158743167
• Molecular Formula: C87H75BCl2IN6Na2O11P2PdS2-
• Molecular Weight: 1867.69 g/mol
• Exact Mass: 1865.18
• IUPAC Name: —
• SMILES: CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.O=[C-]OO.OB(O)c1ccoc1.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H21N3O3S.C21H18IN3O2S.2C18H15P.C4H5BO3.CHO3.2ClH.2Na.Pd/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;/h3-17H,1-2H3;3-14H,1-2H3;2*1-15H;1-3,6-7H;3H;2*1H;;;/q;;;;;-1;;;;;+2/p-2
• InChIKey: TYDINSRTZIRPSR-UHFFFAOYSA-L
• XLogP: 18.25
• TPSA: 192.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.69
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158743167?

The IUPAC name of CID 158743167 (CID 158743167) is not available.

What is the SMILES notation for CID 158743167?

The canonical SMILES for CID 158743167 is CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.O=[C-]OO.OB(O)c1ccoc1.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 158743167?

The InChIKey is TYDINSRTZIRPSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H21N3O3S.C21H18IN3O2S.2C18H15P.C4H5BO3.CHO3.2ClH.2Na.Pd/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;/h3-17H,1-2H3;3-14H,1-2H3;2*1-15H;1-3,6-7H;3H;2*1H;;;/q;;;;;-1;;;;;+2/p-2.

What are the key properties of CID 158743167?

CID 158743167 has a molecular weight of 1867.69 g/mol, XLogP of 18.25, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158743167 is sourced from PubChem (CID 158743167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).