2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane

C61H74B2Br2O4S5 — CID 161059339

IUPAC2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCC1(CCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1c(-c2ccc(-c3ccc(Br)s3)s2)sc(-c2ccc(-c3ccc(Br)s3)s2)c1CCCCCC
InChIInChI=1S/C32H34Br2S5.C29H40B2O4/c1-3-5-7-9-11-21-22(12-10-8-6-4-2)32(28-16-14-24(36-28)26-18-20-30(34)38-26)39-31(21)27-15-13-23(35-27)25-17-19-29(33)37-25;1-3-5-7-9-15-29(16-10-8-6-4-2)27-21-23(30-32-17-18-33-30)11-13-25(27)26-14-12-24(22-28(26)29)31-34-19-20-35-31/h13-20H,3-12H2,1-2H3;11-14,21-22H,3-10,15-20H2,1-2H3
InChIKeyUDENPCHKTIOMNI-UHFFFAOYSA-N
MW1213.03 g/mol
LogP19.81
Rot. Bonds26

About 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane

2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 161059339) has the molecular formula C61H74B2Br2O4S5 and a molecular weight of 1213.03 g/mol. Its IUPAC name is 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane
PubChem CID161059339
Molecular FormulaC61H74B2Br2O4S5
Molecular Weight1213.03 g/mol
Exact Mass1210.27
IUPAC Name2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCC1(CCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1c(-c2ccc(-c3ccc(Br)s3)s2)sc(-c2ccc(-c3ccc(Br)s3)s2)c1CCCCCC
InChIInChI=1S/C32H34Br2S5.C29H40B2O4/c1-3-5-7-9-11-21-22(12-10-8-6-4-2)32(28-16-14-24(36-28)26-18-20-30(34)38-26)39-31(21)27-15-13-23(35-27)25-17-19-29(33)37-25;1-3-5-7-9-15-29(16-10-8-6-4-2)27-21-23(30-32-17-18-33-30)11-13-25(27)26-14-12-24(22-28(26)29)31-34-19-20-35-31/h13-20H,3-12H2,1-2H3;11-14,21-22H,3-10,15-20H2,1-2H3
InChIKeyUDENPCHKTIOMNI-UHFFFAOYSA-N
XLogP19.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.03
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
CID 3591168
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
CID 59518564
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
2,7-dibromo-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane;methane;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]
CID 158700493
2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole
CID 158505457
4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157252343
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 102482421
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane (CID 161059339) is 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane is CCCCCCC1(CCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1c(-c2ccc(-c3ccc(Br)s3)s2)sc(-c2ccc(-c3ccc(Br)s3)s2)c1CCCCCC.
What is the InChIKey of 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is UDENPCHKTIOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Br2S5.C29H40B2O4/c1-3-5-7-9-11-21-22(12-10-8-6-4-2)32(28-16-14-24(36-28)26-18-20-30(34)38-26)39-31(21)27-15-13-23(35-27)25-17-19-29(33)37-25;1-3-5-7-9-15-29(16-10-8-6-4-2)27-21-23(30-32-17-18-33-30)11-13-25(27)26-14-12-24(22-28(26)29)31-34-19-20-35-31/h13-20H,3-12H2,1-2H3;11-14,21-22H,3-10,15-20H2,1-2H3.
What are the key properties of 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane?
2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1213.03 g/mol, XLogP of 19.81, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161059339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).