2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane

C59H62S8 — CID 144963368

IUPAC2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane
SMILESCC.CCCCC1=C(c2cccs2)SC(c2ccc(-c3sc4ccccc4c3-c3c(-c4ccc(-c5sc(-c6cccs6)c(CCCC)c5CCCC)s4)sc4ccccc34)s2)=C(CCCC)C1
InChIInChI=1S/C57H56S8.C2H6/c1-5-9-19-36-35-37(20-10-6-2)53(64-52(36)44-27-17-33-58-44)46-29-31-48(60-46)56-50(40-23-13-15-25-42(40)62-56)51-41-24-14-16-26-43(41)63-57(51)49-32-30-47(61-49)55-39(22-12-8-4)38(21-11-7-3)54(65-55)45-28-18-34-59-45;1-2/h13-18,23-34H,5-12,19-22,35H2,1-4H3;1-2H3
InChIKeyXLUGULSBVXDKSH-UHFFFAOYSA-N
MW1027.68 g/mol
LogP23.11
Rot. Bonds19

About 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane

2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane (PubChem CID 144963368) has the molecular formula C59H62S8 and a molecular weight of 1027.68 g/mol. Its IUPAC name is 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane.

Molecular Properties

Compound Name2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane
PubChem CID144963368
Molecular FormulaC59H62S8
Molecular Weight1027.68 g/mol
Exact Mass1026.26
IUPAC Name2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane
SMILESCC.CCCCC1=C(c2cccs2)SC(c2ccc(-c3sc4ccccc4c3-c3c(-c4ccc(-c5sc(-c6cccs6)c(CCCC)c5CCCC)s4)sc4ccccc34)s2)=C(CCCC)C1
InChIInChI=1S/C57H56S8.C2H6/c1-5-9-19-36-35-37(20-10-6-2)53(64-52(36)44-27-17-33-58-44)46-29-31-48(60-46)56-50(40-23-13-15-25-42(40)62-56)51-41-24-14-16-26-43(41)63-57(51)49-32-30-47(61-49)55-39(22-12-8-4)38(21-11-7-3)54(65-55)45-28-18-34-59-45;1-2/h13-18,23-34H,5-12,19-22,35H2,1-4H3;1-2H3
InChIKeyXLUGULSBVXDKSH-UHFFFAOYSA-N
XLogP23.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.68
LogP ≤ 523.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane with MolForge

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Related Compounds

2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
2-(5-thiophen-2-ylthiophen-2-yl)-3-[2-[5-[5-[5-[5-[3-[2-(5-thiophen-2-ylthiophen-2-yl)-1-benzothiophen-3-yl]-1-benzothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene
CID 177465253
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
3-butyl-2-[5-[4-butyl-5-[5-(4-butyl-3-methylthiophen-2-yl)thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-5-[5-(3-butyl-4-methylthiophen-2-yl)thiophen-2-yl]-4-methylthiophene
CID 58886968
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 90313177
4-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,6-dipyridin-2-ylpyridine;(2,6-dipyridin-2-yl-4-pyridinyl)phosphonic acid;ruthenium
CID 59841640
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
2-(10-dodecylanthracen-9-yl)-5-[5-(10-dodecylanthracen-9-yl)thiophen-2-yl]thiophene
CID 88569472
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane?
The IUPAC name of 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane (CID 144963368) is 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane.
What is the SMILES notation for 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane?
The canonical SMILES for 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane is CC.CCCCC1=C(c2cccs2)SC(c2ccc(-c3sc4ccccc4c3-c3c(-c4ccc(-c5sc(-c6cccs6)c(CCCC)c5CCCC)s4)sc4ccccc34)s2)=C(CCCC)C1.
What is the InChIKey of 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane?
The InChIKey is XLUGULSBVXDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56S8.C2H6/c1-5-9-19-36-35-37(20-10-6-2)53(64-52(36)44-27-17-33-58-44)46-29-31-48(60-46)56-50(40-23-13-15-25-42(40)62-56)51-41-24-14-16-26-43(41)63-57(51)49-32-30-47(61-49)55-39(22-12-8-4)38(21-11-7-3)54(65-55)45-28-18-34-59-45;1-2/h13-18,23-34H,5-12,19-22,35H2,1-4H3;1-2H3.
What are the key properties of 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane?
2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane has a molecular weight of 1027.68 g/mol, XLogP of 23.11, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dibutyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-3-[2-[5-(3,5-dibutyl-6-thiophen-2-yl-4H-thiopyran-2-yl)thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene;ethane is sourced from PubChem (CID 144963368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).