1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene

C86H104 — CID 123328178

IUPAC1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(CCCCCCCC)c(-c4cccc5c(-c6ccc(C)cc6)cccc45)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C86H104/c1-7-11-15-19-23-29-43-70-62-84(71(55-66(70)6)44-30-24-20-16-12-8-2)78-59-77(76-57-74(67-39-33-27-34-40-67)56-75(58-76)68-41-35-28-36-42-68)60-79(61-78)85-63-73(46-32-26-22-18-14-10-4)86(64-72(85)45-31-25-21-17-13-9-3)83-50-38-48-81-80(47-37-49-82(81)83)69-53-51-65(5)52-54-69/h27-28,33-42,47-64H,7-26,29-32,43-46H2,1-6H3
InChIKeyAGGRLHQPXDQSPM-UHFFFAOYSA-N
MW1137.78 g/mol
LogP26.74
Rot. Bonds35

About 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene

1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene (PubChem CID 123328178) has the molecular formula C86H104 and a molecular weight of 1137.78 g/mol. Its IUPAC name is 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene.

Molecular Properties

Compound Name1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
PubChem CID123328178
Molecular FormulaC86H104
Molecular Weight1137.78 g/mol
Exact Mass1136.81
IUPAC Name1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(CCCCCCCC)c(-c4cccc5c(-c6ccc(C)cc6)cccc45)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C86H104/c1-7-11-15-19-23-29-43-70-62-84(71(55-66(70)6)44-30-24-20-16-12-8-2)78-59-77(76-57-74(67-39-33-27-34-40-67)56-75(58-76)68-41-35-28-36-42-68)60-79(61-78)85-63-73(46-32-26-22-18-14-10-4)86(64-72(85)45-31-25-21-17-13-9-3)83-50-38-48-81-80(47-37-49-82(81)83)69-53-51-65(5)52-54-69/h27-28,33-42,47-64H,7-26,29-32,43-46H2,1-6H3
InChIKeyAGGRLHQPXDQSPM-UHFFFAOYSA-N
XLogP26.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.78
LogP ≤ 526.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene?
The IUPAC name of 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene (CID 123328178) is 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene.
What is the SMILES notation for 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene?
The canonical SMILES for 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene is CCCCCCCCc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(CCCCCCCC)c(-c4cccc5c(-c6ccc(C)cc6)cccc45)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene?
The InChIKey is AGGRLHQPXDQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H104/c1-7-11-15-19-23-29-43-70-62-84(71(55-66(70)6)44-30-24-20-16-12-8-2)78-59-77(76-57-74(67-39-33-27-34-40-67)56-75(58-76)68-41-35-28-36-42-68)60-79(61-78)85-63-73(46-32-26-22-18-14-10-4)86(64-72(85)45-31-25-21-17-13-9-3)83-50-38-48-81-80(47-37-49-82(81)83)69-53-51-65(5)52-54-69/h27-28,33-42,47-64H,7-26,29-32,43-46H2,1-6H3.
What are the key properties of 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene?
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene has a molecular weight of 1137.78 g/mol, XLogP of 26.74, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene is sourced from PubChem (CID 123328178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).