4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene

C60H64 — CID 123649427

IUPAC4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene
SMILESCCCCCCCCc1cc(-c2cc(-c3cccc(-c4ccccc4-c4cccc(C)c4)c3)cc(-c3cc4c5c(cccc5c3)C=C4)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C60H64/c1-5-7-9-11-13-15-23-46-42-59(49(35-44(46)4)24-16-14-12-10-8-6-2)56-40-53(39-55(41-56)54-37-51-29-20-25-45-32-33-52(38-54)60(45)51)47-26-21-28-50(36-47)58-31-18-17-30-57(58)48-27-19-22-43(3)34-48/h17-22,25-42H,5-16,23-24H2,1-4H3
InChIKeyPGRREFRQLIZDHE-UHFFFAOYSA-N
MW785.17 g/mol
LogP18.08
Rot. Bonds19

About 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene

4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene (PubChem CID 123649427) has the molecular formula C60H64 and a molecular weight of 785.17 g/mol. Its IUPAC name is 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene.

Molecular Properties

Compound Name4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene
PubChem CID123649427
Molecular FormulaC60H64
Molecular Weight785.17 g/mol
Exact Mass784.50
IUPAC Name4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene
SMILESCCCCCCCCc1cc(-c2cc(-c3cccc(-c4ccccc4-c4cccc(C)c4)c3)cc(-c3cc4c5c(cccc5c3)C=C4)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C60H64/c1-5-7-9-11-13-15-23-46-42-59(49(35-44(46)4)24-16-14-12-10-8-6-2)56-40-53(39-55(41-56)54-37-51-29-20-25-45-32-33-52(38-54)60(45)51)47-26-21-28-50(36-47)58-31-18-17-30-57(58)48-27-19-22-43(3)34-48/h17-22,25-42H,5-16,23-24H2,1-4H3
InChIKeyPGRREFRQLIZDHE-UHFFFAOYSA-N
XLogP18.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.17
LogP ≤ 518.08
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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Related Compounds

2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686909
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
2-[3-(6-methylanthracen-2-yl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]triphenylene
CID 123604010
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
CID 118345857
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
2-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-6-methylanthracene;2-[3-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-5-(4-methyl-2,5-dioctylphenyl)phenyl]-1,10-phenanthroline;2-[4-[4-(6-methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)pyrimidin-2-yl]-1,10-phenanthroline
CID 160970680
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
CID 161236469
4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
CID 118345620
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene?
The IUPAC name of 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene (CID 123649427) is 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene.
What is the SMILES notation for 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene?
The canonical SMILES for 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene is CCCCCCCCc1cc(-c2cc(-c3cccc(-c4ccccc4-c4cccc(C)c4)c3)cc(-c3cc4c5c(cccc5c3)C=C4)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene?
The InChIKey is PGRREFRQLIZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64/c1-5-7-9-11-13-15-23-46-42-59(49(35-44(46)4)24-16-14-12-10-8-6-2)56-40-53(39-55(41-56)54-37-51-29-20-25-45-32-33-52(38-54)60(45)51)47-26-21-28-50(36-47)58-31-18-17-30-57(58)48-27-19-22-43(3)34-48/h17-22,25-42H,5-16,23-24H2,1-4H3.
What are the key properties of 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene?
4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene has a molecular weight of 785.17 g/mol, XLogP of 18.08, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene is sourced from PubChem (CID 123649427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).