CID 159883501

C166H204BBr4F4O6S20Sn — CID 159883501

About CID 159883501

CID 159883501 (PubChem CID 159883501) has the molecular formula C166H204BBr4F4O6S20Sn and a molecular weight of 3464.94 g/mol.

Molecular Properties

• Compound Name: CID 159883501
• PubChem CID: 159883501
• Molecular Formula: C166H204BBr4F4O6S20Sn
• Molecular Weight: 3464.94 g/mol
• Exact Mass: 3458.60
• IUPAC Name: —
• SMILES: CCCCC(CC)C(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCC(CC)COC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C)c7sc(C(=O)C(CC)CCCC)c(F)c67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2c1F.CCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(C)sc23)s1.[2H][B][3H]
• InChI: InChI=1S/C99H118F2O3S12.C35H43S4.C15H17Br2FO2S2.C14H15Br2FOS2.3CH3.BH2.Sn/c1-15-27-33-58(21-7)48-64-39-43-72(107-64)79-68-47-56(13)105-89(68)80(73-44-40-65(108-73)49-59(22-8)34-28-16-2)69-53-77(112-90(69)79)94-84-86(101)98(99(103)104-55-62(25-11)37-31-19-5)116-96(84)95(115-94)78-54-71-82(75-46-42-67(110-75)51-61(24-10)36-30-18-4)91-70(81(92(71)113-78)74-45-41-66(109-74)50-60(23-9)35-29-17-3)52-76(111-91)93-83-85(100)97(114-88(83)57(14)106-93)87(102)63(26-12)38-32-20-6;1-6-10-12-24(8-3)21-26-14-16-30(38-26)32-28-18-19-36-34(28)33(29-20-23(5)37-35(29)32)31-17-15-27(39-31)22-25(9-4)13-11-7-2;1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16;1-3-5-6-7(4-2)10(18)12-9(17)8-11(19-12)14(16)20-13(8)15;;;;;/h39-47,52-54,58-63H,15-38,48-51,55H2,1-14H3;14-18,20,24-25H,6-13,21-22H2,1-5H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;3*1H3;1H2;/i;;;;;;;1TD
• InChIKey: KVMSVSMASPMKGB-UUQXYZGRSA-N
• XLogP: 64.77
• TPSA: 86.74 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 72
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3464.94
LogP ≤ 5	64.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159883501?

The IUPAC name of CID 159883501 (CID 159883501) is not available.

What is the SMILES notation for CID 159883501?

The canonical SMILES for CID 159883501 is CCCCC(CC)C(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCC(CC)COC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C)c7sc(C(=O)C(CC)CCCC)c(F)c67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2c1F.CCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F.CCCCC(CC)Cc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(C)sc23)s1.[2H][B][3H].

What is the InChIKey of CID 159883501?

The InChIKey is KVMSVSMASPMKGB-UUQXYZGRSA-N. The full InChI is InChI=1S/C99H118F2O3S12.C35H43S4.C15H17Br2FO2S2.C14H15Br2FOS2.3CH3.BH2.Sn/c1-15-27-33-58(21-7)48-64-39-43-72(107-64)79-68-47-56(13)105-89(68)80(73-44-40-65(108-73)49-59(22-8)34-28-16-2)69-53-77(112-90(69)79)94-84-86(101)98(99(103)104-55-62(25-11)37-31-19-5)116-96(84)95(115-94)78-54-71-82(75-46-42-67(110-75)51-61(24-10)36-30-18-4)91-70(81(92(71)113-78)74-45-41-66(109-74)50-60(23-9)35-29-17-3)52-76(111-91)93-83-85(100)97(114-88(83)57(14)106-93)87(102)63(26-12)38-32-20-6;1-6-10-12-24(8-3)21-26-14-16-30(38-26)32-28-18-19-36-34(28)33(29-20-23(5)37-35(29)32)31-17-15-27(39-31)22-25(9-4)13-11-7-2;1-3-5-6-8(4-2)7-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16;1-3-5-6-7(4-2)10(18)12-9(17)8-11(19-12)14(16)20-13(8)15;;;;;/h39-47,52-54,58-63H,15-38,48-51,55H2,1-14H3;14-18,20,24-25H,6-13,21-22H2,1-5H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;3*1H3;1H2;/i;;;;;;;1TD;.

What are the key properties of CID 159883501?

CID 159883501 has a molecular weight of 3464.94 g/mol, XLogP of 64.77, 72 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159883501 is sourced from PubChem (CID 159883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).