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

C48H56S7 — CID 58886968

IUPAC3-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
SMILESCCCCc1csc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccc(-c7scc(C)c7CCCC)s6)c(C)c5CCCC)s4)c(C)c3CCCC)s2)c1C
InChIInChI=1S/C48H56S7/c1-9-13-17-33-28-50-43(30(33)6)37-21-25-41(51-37)47-35(19-15-11-3)32(8)45(55-47)39-23-26-42(53-39)48-36(20-16-12-4)31(7)44(54-48)38-22-24-40(52-38)46-34(18-14-10-2)29(5)27-49-46/h21-28H,9-20H2,1-8H3
InChIKeyKRWOPSFVNNYZMX-UHFFFAOYSA-N
MW857.44 g/mol
LogP18.72
Rot. Bonds18

About 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

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 (PubChem CID 58886968) has the molecular formula C48H56S7 and a molecular weight of 857.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58886968
Molecular FormulaC48H56S7
Molecular Weight857.44 g/mol
Exact Mass856.24
IUPAC Name3-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
SMILESCCCCc1csc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccc(-c7scc(C)c7CCCC)s6)c(C)c5CCCC)s4)c(C)c3CCCC)s2)c1C
InChIInChI=1S/C48H56S7/c1-9-13-17-33-28-50-43(30(33)6)37-21-25-41(51-37)47-35(19-15-11-3)32(8)45(55-47)39-23-26-42(53-39)48-36(20-16-12-4)31(7)44(54-48)38-22-24-40(52-38)46-34(18-14-10-2)29(5)27-49-46/h21-28H,9-20H2,1-8H3
InChIKeyKRWOPSFVNNYZMX-UHFFFAOYSA-N
XLogP18.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.44
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2,9-bis[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,10-phenanthroline
CID 11513642
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
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
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
1,2,3,4-tetrabutylbenzene
CID 11220391
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 58098266
2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
CID 101244955
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
CID 100947232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1csc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccc(-c7scc(C)c7CCCC)s6)c(C)c5CCCC)s4)c(C)c3CCCC)s2)c1C.
What is the InChIKey of 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?
The InChIKey is KRWOPSFVNNYZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56S7/c1-9-13-17-33-28-50-43(30(33)6)37-21-25-41(51-37)47-35(19-15-11-3)32(8)45(55-47)39-23-26-42(53-39)48-36(20-16-12-4)31(7)44(54-48)38-22-24-40(52-38)46-34(18-14-10-2)29(5)27-49-46/h21-28H,9-20H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 857.44 g/mol, XLogP of 18.72, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58886968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).