2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene

C36H24Br2F18S5 — CID 87732403

IUPAC2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene
SMILESCCCCc1c(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)sc(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)c1CCCC
InChIInChI=1S/C36H24Br2F18S5/c1-3-5-7-15-16(8-6-4-2)26(22-14-18(28(60-22)20-10-12-24(38)58-20)30(41,42)32(45,46)34(49,50)36(54,55)56)61-25(15)21-13-17(27(59-21)19-9-11-23(37)57-19)29(39,40)31(43,44)33(47,48)35(51,52)53/h9-14H,3-8H2,1-2H3
InChIKeyRIWUSCRQZSOFPA-UHFFFAOYSA-N
MW1118.69 g/mol
LogP18.72
Rot. Bonds16

About 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene

2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene (PubChem CID 87732403) has the molecular formula C36H24Br2F18S5 and a molecular weight of 1118.69 g/mol. Its IUPAC name is 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene.

Molecular Properties

Compound Name2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene
PubChem CID87732403
Molecular FormulaC36H24Br2F18S5
Molecular Weight1118.69 g/mol
Exact Mass1115.86
IUPAC Name2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene
SMILESCCCCc1c(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)sc(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)c1CCCC
InChIInChI=1S/C36H24Br2F18S5/c1-3-5-7-15-16(8-6-4-2)26(22-14-18(28(60-22)20-10-12-24(38)58-20)30(41,42)32(45,46)34(49,50)36(54,55)56)61-25(15)21-13-17(27(59-21)19-9-11-23(37)57-19)29(39,40)31(43,44)33(47,48)35(51,52)53/h9-14H,3-8H2,1-2H3
InChIKeyRIWUSCRQZSOFPA-UHFFFAOYSA-N
XLogP18.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.69
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene?
The IUPAC name of 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene (CID 87732403) is 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene.
What is the SMILES notation for 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene?
The canonical SMILES for 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene is CCCCc1c(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)sc(-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccc(Br)s3)s2)c1CCCC.
What is the InChIKey of 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene?
The InChIKey is RIWUSCRQZSOFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2F18S5/c1-3-5-7-15-16(8-6-4-2)26(22-14-18(28(60-22)20-10-12-24(38)58-20)30(41,42)32(45,46)34(49,50)36(54,55)56)61-25(15)21-13-17(27(59-21)19-9-11-23(37)57-19)29(39,40)31(43,44)33(47,48)35(51,52)53/h9-14H,3-8H2,1-2H3.
What are the key properties of 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene?
2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene has a molecular weight of 1118.69 g/mol, XLogP of 18.72, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(5-bromothiophen-2-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophen-2-yl]-3,4-dibutylthiophene is sourced from PubChem (CID 87732403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).