CID 159008653

C184H187B2Br2FN8O12P4PdS — CID 159008653

About CID 159008653

CID 159008653 (PubChem CID 159008653) has the molecular formula C184H187B2Br2FN8O12P4PdS and a molecular weight of 3166.38 g/mol.

Molecular Properties

• Compound Name: CID 159008653
• PubChem CID: 159008653
• Molecular Formula: C184H187B2Br2FN8O12P4PdS
• Molecular Weight: 3166.38 g/mol
• Exact Mass: 3162.06
• IUPAC Name: —
• SMILES: C.CC(=O)c1ccc2[nH]cc(Br)c2c1.CC(=O)c1ccc2[nH]cc(Br)c2c1.CC(=O)c1ccc2[nH]ccc2c1.CC1(C)CCC(C)(C)c2ccccc21.CC1(C)CCCc2cc(-c3c[nH]c4ccc(C(=O)NO)cc34)ccc21.CO.COC(=O)c1ccc2[nH]cc(-c3ccc4c(c3)CCCC4(C)C)c2c1.COC(=O)c1ccc2[nH]cc(-c3ccc4c(c3)CCCC4(C)C)c2c1.O[B]O.[2H]CF.[B]=NS.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C22H23NO2.C21H22N2O2.4C18H15P.C14H20.2C10H8BrNO.C10H9NO.CH3F.CH4O.CH4.BHNS.BH2O2.Pd/c2*1-22(2)10-4-5-15-11-14(6-8-19(15)22)18-13-23-20-9-7-16(12-17(18)20)21(24)25-3;1-21(2)9-3-4-14-10-13(5-7-18(14)21)17-12-22-19-8-6-15(11-16(17)19)20(24)23-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13;2*1-6(13)7-2-3-10-8(4-7)9(11)5-12-10;1-7(12)8-2-3-10-9(6-8)4-5-11-10;2*1-2;;1-2-3;2-1-3;/h2*6-9,11-13,23H,4-5,10H2,1-3H3;5-8,10-12,22,25H,3-4,9H2,1-2H3,(H,23,24);4*1-15H;5-8H,9-10H2,1-4H3;2*2-5,12H,1H3;2-6,11H,1H3;1H3;2H,1H3;1H4;3H;2-3H;/i;;;;;;;;;;;1D
• InChIKey: BSSWRQDRLLWFOG-OOAXKADTSA-N
• XLogP: 41.01
• TPSA: 320.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3166.38
LogP ≤ 5	41.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159008653?

The IUPAC name of CID 159008653 (CID 159008653) is not available.

What is the SMILES notation for CID 159008653?

The canonical SMILES for CID 159008653 is C.CC(=O)c1ccc2[nH]cc(Br)c2c1.CC(=O)c1ccc2[nH]cc(Br)c2c1.CC(=O)c1ccc2[nH]ccc2c1.CC1(C)CCC(C)(C)c2ccccc21.CC1(C)CCCc2cc(-c3c[nH]c4ccc(C(=O)NO)cc34)ccc21.CO.COC(=O)c1ccc2[nH]cc(-c3ccc4c(c3)CCCC4(C)C)c2c1.COC(=O)c1ccc2[nH]cc(-c3ccc4c(c3)CCCC4(C)C)c2c1.O[B]O.[2H]CF.[B]=NS.[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 159008653?

The InChIKey is BSSWRQDRLLWFOG-OOAXKADTSA-N. The full InChI is InChI=1S/2C22H23NO2.C21H22N2O2.4C18H15P.C14H20.2C10H8BrNO.C10H9NO.CH3F.CH4O.CH4.BHNS.BH2O2.Pd/c2*1-22(2)10-4-5-15-11-14(6-8-19(15)22)18-13-23-20-9-7-16(12-17(18)20)21(24)25-3;1-21(2)9-3-4-14-10-13(5-7-18(14)21)17-12-22-19-8-6-15(11-16(17)19)20(24)23-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)9-10-14(3,4)12-8-6-5-7-11(12)13;2*1-6(13)7-2-3-10-8(4-7)9(11)5-12-10;1-7(12)8-2-3-10-9(6-8)4-5-11-10;2*1-2;;1-2-3;2-1-3;/h2*6-9,11-13,23H,4-5,10H2,1-3H3;5-8,10-12,22,25H,3-4,9H2,1-2H3,(H,23,24);4*1-15H;5-8H,9-10H2,1-4H3;2*2-5,12H,1H3;2-6,11H,1H3;1H3;2H,1H3;1H4;3H;2-3H;/i;;;;;;;;;;;1D;;;;;.

What are the key properties of CID 159008653?

CID 159008653 has a molecular weight of 3166.38 g/mol, XLogP of 41.01, 21 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159008653 is sourced from PubChem (CID 159008653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).