2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)

C186H270BrN3O4P4PdS7Sn — CID 159719236

IUPAC2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)
SMILESC.C#CC#Cc1csc(Br)n1.CCCCCCCCCCCCCCc1csc(-c2cc3c(OCCCCCCCCCCCC)c4sc(-c5nc(CCCCCCCCCCCCCC)cs5)cc4c(OCCCCCCCCCCCC)c3s2)n1.CCCCCCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCCCCCC)c2cc(C)sc12.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H112N2O2S4.C35H55O2S2.4C18H15P.C7H2BrNS.CH4.3CH3.Pd.Sn.14H2/c1-5-9-13-17-21-25-29-31-33-37-41-45-49-57-55-73-67(69-57)61-53-59-63(71-51-47-43-39-35-27-23-19-15-11-7-3)66-60(64(65(59)75-61)72-52-48-44-40-36-28-24-20-16-12-8-4)54-62(76-66)68-70-58(56-74-68)50-46-42-38-34-32-30-26-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-25-36-32-30-24-27-38-34(30)33(31-28-29(3)39-35(31)32)37-26-23-21-19-17-15-13-11-9-7-5-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6-5-10-7(8)9-6;;;;;;;;;;;;;;;;;;;;/h53-56H,5-52H2,1-4H3;24,28H,4-23,25-26H2,1-3H3;4*1-15H;1,5H;1H4;3*1H3;;;14*1H
InChIKeyMZUZHDMDERMSAF-UHFFFAOYSA-N
MW3265.62 g/mol
LogP58.77
Rot. Bonds89

About 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)

2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) (PubChem CID 159719236) has the molecular formula C186H270BrN3O4P4PdS7Sn and a molecular weight of 3265.62 g/mol. Its IUPAC name is 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)
PubChem CID159719236
Molecular FormulaC186H270BrN3O4P4PdS7Sn
Molecular Weight3265.62 g/mol
Exact Mass3262.53
IUPAC Name2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)
SMILESC.C#CC#Cc1csc(Br)n1.CCCCCCCCCCCCCCc1csc(-c2cc3c(OCCCCCCCCCCCC)c4sc(-c5nc(CCCCCCCCCCCCCC)cs5)cc4c(OCCCCCCCCCCCC)c3s2)n1.CCCCCCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCCCCCC)c2cc(C)sc12.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C68H112N2O2S4.C35H55O2S2.4C18H15P.C7H2BrNS.CH4.3CH3.Pd.Sn.14H2/c1-5-9-13-17-21-25-29-31-33-37-41-45-49-57-55-73-67(69-57)61-53-59-63(71-51-47-43-39-35-27-23-19-15-11-7-3)66-60(64(65(59)75-61)72-52-48-44-40-36-28-24-20-16-12-8-4)54-62(76-66)68-70-58(56-74-68)50-46-42-38-34-32-30-26-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-25-36-32-30-24-27-38-34(30)33(31-28-29(3)39-35(31)32)37-26-23-21-19-17-15-13-11-9-7-5-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6-5-10-7(8)9-6;;;;;;;;;;;;;;;;;;;;/h53-56H,5-52H2,1-4H3;24,28H,4-23,25-26H2,1-3H3;4*1-15H;1,5H;1H4;3*1H3;;;14*1H
InChIKeyMZUZHDMDERMSAF-UHFFFAOYSA-N
XLogP58.77
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds89
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003265.62
LogP ≤ 558.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) (CID 159719236) is 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) is C.C#CC#Cc1csc(Br)n1.CCCCCCCCCCCCCCc1csc(-c2cc3c(OCCCCCCCCCCCC)c4sc(-c5nc(CCCCCCCCCCCCCC)cs5)cc4c(OCCCCCCCCCCCC)c3s2)n1.CCCCCCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCCCCCC)c2cc(C)sc12.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[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 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)?
The InChIKey is MZUZHDMDERMSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H112N2O2S4.C35H55O2S2.4C18H15P.C7H2BrNS.CH4.3CH3.Pd.Sn.14H2/c1-5-9-13-17-21-25-29-31-33-37-41-45-49-57-55-73-67(69-57)61-53-59-63(71-51-47-43-39-35-27-23-19-15-11-7-3)66-60(64(65(59)75-61)72-52-48-44-40-36-28-24-20-16-12-8-4)54-62(76-66)68-70-58(56-74-68)50-46-42-38-34-32-30-26-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-25-36-32-30-24-27-38-34(30)33(31-28-29(3)39-35(31)32)37-26-23-21-19-17-15-13-11-9-7-5-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-6-5-10-7(8)9-6;;;;;;;;;;;;;;;;;;;;/h53-56H,5-52H2,1-4H3;24,28H,4-23,25-26H2,1-3H3;4*1-15H;1,5H;1H4;3*1H3;;;14*1H.
What are the key properties of 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane)?
2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3265.62 g/mol, XLogP of 58.77, 89 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-buta-1,3-diynyl-1,3-thiazole;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;2-[4,8-didodecoxy-2-(4-tetradecyl-1,3-thiazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-tetradecyl-1,3-thiazole;methane;molecular hydrogen;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159719236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).