CID 158329685

C162H196BBr4F4O6S20Sn — CID 158329685

About CID 158329685

CID 158329685 (PubChem CID 158329685) has the molecular formula C162H196BBr4F4O6S20Sn and a molecular weight of 3408.83 g/mol.

Molecular Properties

• Compound Name: CID 158329685
• PubChem CID: 158329685
• Molecular Formula: C162H196BBr4F4O6S20Sn
• Molecular Weight: 3408.83 g/mol
• Exact Mass: 3402.54
• IUPAC Name: —
• SMILES: CCCC(=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.C10H7Br2FOS2.3CH3.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;1-2-3-4(14)7-6(13)5-8(15-7)10(12)16-9(5)11;;;;;/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;2-3H2,1H3;3*1H3;1H2;/i;;;;;;;1TD
• InChIKey: OLWQGXRLROYKHH-UUQXYZGRSA-N
• XLogP: 63.35
• TPSA: 86.74 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 69
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3408.83
LogP ≤ 5	63.35
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 158329685?

The IUPAC name of CID 158329685 (CID 158329685) is not available.

What is the SMILES notation for CID 158329685?

The canonical SMILES for CID 158329685 is CCCC(=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 158329685?

The InChIKey is OLWQGXRLROYKHH-UUQXYZGRSA-N. The full InChI is InChI=1S/C99H118F2O3S12.C35H43S4.C15H17Br2FO2S2.C10H7Br2FOS2.3CH3.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;1-2-3-4(14)7-6(13)5-8(15-7)10(12)16-9(5)11;;;;;/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;2-3H2,1H3;3*1H3;1H2;/i;;;;;;;1TD;.

What are the key properties of CID 158329685?

CID 158329685 has a molecular weight of 3408.83 g/mol, XLogP of 63.35, 69 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158329685 is sourced from PubChem (CID 158329685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).