CID 158053830

C145H155BI2N23Na2O12P4PdSi — CID 158053830

About CID 158053830

CID 158053830 (PubChem CID 158053830) has the molecular formula C145H155BI2N23Na2O12P4PdSi and a molecular weight of 2980.99 g/mol.

Molecular Properties

• Compound Name: CID 158053830
• PubChem CID: 158053830
• Molecular Formula: C145H155BI2N23Na2O12P4PdSi
• Molecular Weight: 2980.99 g/mol
• Exact Mass: 2978.80
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)n1c(O[B]O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.CO.Cc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2n[nH]c(I)c12.O=CO[O-].[H-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H26N6O2.C19H29BNO5Si.4C18H15P.C16H16N6O.C8H10IN5.C5H4IN5.CH2O3.CH4O.CH4.2Na.Pd.H/c1-12(2)28-20-17(19(23)24-11-25-20)18(26-28)16-10-14-9-13(3)7-8-15(14)27(16)21(29)30-22(4,5)6;1-18(2,3)24-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)25-20-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;6-3-2-4(7)8-1-9-5(2)11-10-3;2-1-4-3;1-2;;;;;/h7-12H,1-6H3,(H2,23,24,25);9-12,23H,1-8H3;4*1-15H;3-8,20,23H,1-2H3,(H2,17,18,19);3-4H,1-2H3,(H2,10,11,12);1H,(H3,7,8,9,10,11);1,3H;2H,1H3;1H4;;;;/q;;;;;;;;;;;;2*+1;;-1/p-1
• InChIKey: WKBSROVXFSRHNX-UHFFFAOYSA-M
• XLogP: 20.97
• TPSA: 496.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2980.99
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 158053830?

The IUPAC name of CID 158053830 (CID 158053830) is not available.

What is the SMILES notation for CID 158053830?

The canonical SMILES for CID 158053830 is C.CC(C)(C)OC(=O)n1c(O[B]O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.CO.Cc1ccc2c(c1)cc(-c1nn(C(C)C)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2n[nH]c(I)c12.O=CO[O-].[H-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 158053830?

The InChIKey is WKBSROVXFSRHNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N6O2.C19H29BNO5Si.4C18H15P.C16H16N6O.C8H10IN5.C5H4IN5.CH2O3.CH4O.CH4.2Na.Pd.H/c1-12(2)28-20-17(19(23)24-11-25-20)18(26-28)16-10-14-9-13(3)7-8-15(14)27(16)21(29)30-22(4,5)6;1-18(2,3)24-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)25-20-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;6-3-2-4(7)8-1-9-5(2)11-10-3;2-1-4-3;1-2;;;;;/h7-12H,1-6H3,(H2,23,24,25);9-12,23H,1-8H3;4*1-15H;3-8,20,23H,1-2H3,(H2,17,18,19);3-4H,1-2H3,(H2,10,11,12);1H,(H3,7,8,9,10,11);1,3H;2H,1H3;1H4;;;;/q;;;;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 158053830?

CID 158053830 has a molecular weight of 2980.99 g/mol, XLogP of 20.97, 22 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158053830 is sourced from PubChem (CID 158053830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).