2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene

C64H66S2 — CID 118345857

IUPAC2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc(-c3ccc(-c4ccc(C)s4)s3)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C64H66S2/c1-5-7-9-11-13-15-25-49-44-61(50(37-45(49)3)26-16-14-12-10-8-6-2)55-40-52(41-56(43-55)62-35-36-64(66-62)63-34-33-46(4)65-63)51-38-53(59-31-21-27-47-23-17-19-29-57(47)59)42-54(39-51)60-32-22-28-48-24-18-20-30-58(48)60/h17-24,27-44H,5-16,25-26H2,1-4H3
InChIKeyJBRLDXZHPFJDEL-UHFFFAOYSA-N
MW899.37 g/mol
LogP20.54
Rot. Bonds20

About 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene

2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene (PubChem CID 118345857) has the molecular formula C64H66S2 and a molecular weight of 899.37 g/mol. Its IUPAC name is 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
PubChem CID118345857
Molecular FormulaC64H66S2
Molecular Weight899.37 g/mol
Exact Mass898.46
IUPAC Name2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc(-c3ccc(-c4ccc(C)s4)s3)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C64H66S2/c1-5-7-9-11-13-15-25-49-44-61(50(37-45(49)3)26-16-14-12-10-8-6-2)55-40-52(41-56(43-55)62-35-36-64(66-62)63-34-33-46(4)65-63)51-38-53(59-31-21-27-47-23-17-19-29-57(47)59)42-54(39-51)60-32-22-28-48-24-18-20-30-58(48)60/h17-24,27-44H,5-16,25-26H2,1-4H3
InChIKeyJBRLDXZHPFJDEL-UHFFFAOYSA-N
XLogP20.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.37
LogP ≤ 520.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene (CID 118345857) is 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene is CCCCCCCCc1cc(-c2cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cc(-c3ccc(-c4ccc(C)s4)s3)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene?
The InChIKey is JBRLDXZHPFJDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66S2/c1-5-7-9-11-13-15-25-49-44-61(50(37-45(49)3)26-16-14-12-10-8-6-2)55-40-52(41-56(43-55)62-35-36-64(66-62)63-34-33-46(4)65-63)51-38-53(59-31-21-27-47-23-17-19-29-57(47)59)42-54(39-51)60-32-22-28-48-24-18-20-30-58(48)60/h17-24,27-44H,5-16,25-26H2,1-4H3.
What are the key properties of 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene?
2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene has a molecular weight of 899.37 g/mol, XLogP of 20.54, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 118345857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).