CID 159883501

C166H204BBr4F4O6S20Sn — CID 159883501

IUPAC—
SMILESCCCCC(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]
InChIInChI=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;
InChIKeyKVMSVSMASPMKGB-UUQXYZGRSA-N
MW3464.94 g/mol
LogP64.77
Rot. Bonds72

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 NameCID 159883501
PubChem CID159883501
Molecular FormulaC166H204BBr4F4O6S20Sn
Molecular Weight3464.94 g/mol
Exact Mass3458.60
IUPAC Name—
SMILESCCCCC(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]
InChIInChI=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;
InChIKeyKVMSVSMASPMKGB-UUQXYZGRSA-N
XLogP64.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds72
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003464.94
LogP ≤ 564.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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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).