2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane

C99H97BBr4O2S12Si3 — CID 157228600

IUPAC2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane
SMILESBrc1ccc(-c2ccc(Br)s2)s1.Brc1ccsc1Br.C#Cc1cc(-c2ccc(-c3ccc(-c4cc(C#C)c(C#CCCCCC)s4)s3)s2)sc1C#C.CC#Cc1sc(-c2ccc(-c3ccc(-c4cc(C#C[Si](C)(C)C)c(C#CCCCCC)s4)s3)s2)cc1C#C[Si](C)(C)C.CCCCCC#Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C#C[Si](C)(C)C
InChIInChI=1S/C36H38S4Si2.C29H20S4.C22H33BO2SSi.C8H4Br2S2.C4H2Br2S/c1-9-11-12-13-14-16-30-28(22-24-42(6,7)8)26-36(38-30)34-20-18-32(40-34)31-17-19-33(39-31)35-25-27(21-23-41(3,4)5)29(37-35)15-10-2;1-5-9-10-11-12-13-23-21(7-3)19-29(31-23)27-17-15-25(33-27)24-14-16-26(32-24)28-18-20(6-2)22(8-4)30-28;1-9-10-11-12-13-14-19-18(15-16-27(6,7)8)17-20(26-19)23-24-21(2,3)22(4,5)25-23;9-7-3-1-5(11-7)6-2-4-8(10)12-6;5-3-1-2-7-4(3)6/h17-20,25-26H,9,11-13H2,1-8H3;2-4,14-19H,5,9-11H2,1H3;17H,9-12H2,1-8H3;1-4H;1-2H
InChIKeyATVPFYQCQSIGCV-UHFFFAOYSA-N
MW2118.35 g/mol
LogP33.99
Rot. Bonds17

About 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane

2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane (PubChem CID 157228600) has the molecular formula C99H97BBr4O2S12Si3 and a molecular weight of 2118.35 g/mol. Its IUPAC name is 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane
PubChem CID157228600
Molecular FormulaC99H97BBr4O2S12Si3
Molecular Weight2118.35 g/mol
Exact Mass2112.03
IUPAC Name2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane
SMILESBrc1ccc(-c2ccc(Br)s2)s1.Brc1ccsc1Br.C#Cc1cc(-c2ccc(-c3ccc(-c4cc(C#C)c(C#CCCCCC)s4)s3)s2)sc1C#C.CC#Cc1sc(-c2ccc(-c3ccc(-c4cc(C#C[Si](C)(C)C)c(C#CCCCCC)s4)s3)s2)cc1C#C[Si](C)(C)C.CCCCCC#Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C#C[Si](C)(C)C
InChIInChI=1S/C36H38S4Si2.C29H20S4.C22H33BO2SSi.C8H4Br2S2.C4H2Br2S/c1-9-11-12-13-14-16-30-28(22-24-42(6,7)8)26-36(38-30)34-20-18-32(40-34)31-17-19-33(39-31)35-25-27(21-23-41(3,4)5)29(37-35)15-10-2;1-5-9-10-11-12-13-23-21(7-3)19-29(31-23)27-17-15-25(33-27)24-14-16-26(32-24)28-18-20(6-2)22(8-4)30-28;1-9-10-11-12-13-14-19-18(15-16-27(6,7)8)17-20(26-19)23-24-21(2,3)22(4,5)25-23;9-7-3-1-5(11-7)6-2-4-8(10)12-6;5-3-1-2-7-4(3)6/h17-20,25-26H,9,11-13H2,1-8H3;2-4,14-19H,5,9-11H2,1H3;17H,9-12H2,1-8H3;1-4H;1-2H
InChIKeyATVPFYQCQSIGCV-UHFFFAOYSA-N
XLogP33.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.35
LogP ≤ 533.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane (CID 157228600) is 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane is Brc1ccc(-c2ccc(Br)s2)s1.Brc1ccsc1Br.C#Cc1cc(-c2ccc(-c3ccc(-c4cc(C#C)c(C#CCCCCC)s4)s3)s2)sc1C#C.CC#Cc1sc(-c2ccc(-c3ccc(-c4cc(C#C[Si](C)(C)C)c(C#CCCCCC)s4)s3)s2)cc1C#C[Si](C)(C)C.CCCCCC#Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C#C[Si](C)(C)C.
What is the InChIKey of 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane?
The InChIKey is ATVPFYQCQSIGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38S4Si2.C29H20S4.C22H33BO2SSi.C8H4Br2S2.C4H2Br2S/c1-9-11-12-13-14-16-30-28(22-24-42(6,7)8)26-36(38-30)34-20-18-32(40-34)31-17-19-33(39-31)35-25-27(21-23-41(3,4)5)29(37-35)15-10-2;1-5-9-10-11-12-13-23-21(7-3)19-29(31-23)27-17-15-25(33-27)24-14-16-26(32-24)28-18-20(6-2)22(8-4)30-28;1-9-10-11-12-13-14-19-18(15-16-27(6,7)8)17-20(26-19)23-24-21(2,3)22(4,5)25-23;9-7-3-1-5(11-7)6-2-4-8(10)12-6;5-3-1-2-7-4(3)6/h17-20,25-26H,9,11-13H2,1-8H3;2-4,14-19H,5,9-11H2,1H3;17H,9-12H2,1-8H3;1-4H;1-2H.
What are the key properties of 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane?
2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane has a molecular weight of 2118.35 g/mol, XLogP of 33.99, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-bromothiophen-2-yl)thiophene;2,3-dibromothiophene;2,3-diethynyl-5-[5-[5-(4-ethynyl-5-hept-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-[2-hept-1-ynyl-5-[5-[5-[5-prop-1-ynyl-4-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]ethynyl-trimethylsilane;2-[2-hept-1-ynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 157228600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).