CID 159572023

C102H138B3BrN9O21PPdS+ — CID 159572023

About CID 159572023

CID 159572023 (PubChem CID 159572023) has the molecular formula C102H138B3BrN9O21PPdS+ and a molecular weight of 2108.07 g/mol.

Molecular Properties

• Compound Name: CID 159572023
• PubChem CID: 159572023
• Molecular Formula: C102H138B3BrN9O21PPdS+
• Molecular Weight: 2108.07 g/mol
• Exact Mass: 2105.80
• IUPAC Name: —
• SMILES: CC.CC(C)(O)COc1ccc2c(C(=O)NC3CC4(C3)CC(Oc3cc(Br)ccc3C(N)=O)C4)cnn2c1.CC(C)(O)COc1ccc2c(C(=O)NC3CC4(C3)CC(Oc3cc(O[B]O)ccc3C(N)=O)C4)cnn2c1.CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)O.OB(O)B(O)O.OCCO.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
• InChI: InChI=1S/C33H49P.C26H30BN4O7.C26H29BrN4O5.C12H9N.C2H6O2.C2H6.CH4O3S.B2H4O4.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-25(2,34)14-36-17-4-6-21-20(12-29-31(21)13-17)24(33)30-15-8-26(9-15)10-18(11-26)37-22-7-16(38-27-35)3-5-19(22)23(28)32;1-25(2,34)14-35-17-4-6-21-20(12-29-31(21)13-17)24(33)30-16-8-26(9-16)10-18(11-26)36-22-7-15(27)3-5-19(22)23(28)32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3-1-2-4;1-2;1-5(2,3)4;3-1(4)2(5)6;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;3-7,12-13,15,18,34-35H,8-11,14H2,1-2H3,(H2,28,32)(H,30,33);3-7,12-13,16,18,34H,8-11,14H2,1-2H3,(H2,28,32)(H,30,33);1-6,8-9,13H;3-4H,1-2H2;1-2H3;1H3,(H,2,3,4);3-6H;/q;;;-2;;;;;+2/p+1
• InChIKey: QDURUTGEJNOJFI-UHFFFAOYSA-O
• XLogP: 15.65
• TPSA: 485.37 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2108.07
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159572023?

The IUPAC name of CID 159572023 (CID 159572023) is not available.

What is the SMILES notation for CID 159572023?

The canonical SMILES for CID 159572023 is CC.CC(C)(O)COc1ccc2c(C(=O)NC3CC4(C3)CC(Oc3cc(Br)ccc3C(N)=O)C4)cnn2c1.CC(C)(O)COc1ccc2c(C(=O)NC3CC4(C3)CC(Oc3cc(O[B]O)ccc3C(N)=O)C4)cnn2c1.CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)O.OB(O)B(O)O.OCCO.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2].

What is the InChIKey of CID 159572023?

The InChIKey is QDURUTGEJNOJFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49P.C26H30BN4O7.C26H29BrN4O5.C12H9N.C2H6O2.C2H6.CH4O3S.B2H4O4.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-25(2,34)14-36-17-4-6-21-20(12-29-31(21)13-17)24(33)30-15-8-26(9-15)10-18(11-26)37-22-7-16(38-27-35)3-5-19(22)23(28)32;1-25(2,34)14-35-17-4-6-21-20(12-29-31(21)13-17)24(33)30-16-8-26(9-16)10-18(11-26)36-22-7-15(27)3-5-19(22)23(28)32;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3-1-2-4;1-2;1-5(2,3)4;3-1(4)2(5)6;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;3-7,12-13,15,18,34-35H,8-11,14H2,1-2H3,(H2,28,32)(H,30,33);3-7,12-13,16,18,34H,8-11,14H2,1-2H3,(H2,28,32)(H,30,33);1-6,8-9,13H;3-4H,1-2H2;1-2H3;1H3,(H,2,3,4);3-6H;/q;;;-2;;;;;+2/p+1.

What are the key properties of CID 159572023?

CID 159572023 has a molecular weight of 2108.07 g/mol, XLogP of 15.65, 28 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159572023 is sourced from PubChem (CID 159572023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).