2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene

C96H108 — CID 140686909

IUPAC2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7ccccc7-c7cccc(C)c7)c6)ccc4-5)cc(-c4cc5c6c(cccc6c4)C=C5)c3)cc21
InChIInChI=1S/C96H108/c1-7-11-15-19-23-29-54-95(55-30-24-20-16-12-8-2)90-59-70(6)44-50-86(90)87-52-48-74(67-92(87)95)80-63-81(65-83(64-80)82-61-78-41-34-37-71-45-46-79(62-82)94(71)78)75-49-53-89-88-51-47-73(72-38-35-40-77(60-72)85-43-28-27-42-84(85)76-39-33-36-69(5)58-76)66-91(88)96(93(89)68-75,56-31-25-21-17-13-9-3)57-32-26-22-18-14-10-4/h27-28,33-53,58-68H,7-26,29-32,54-57H2,1-6H3
InChIKeyKCLCPNRAPSTUFV-UHFFFAOYSA-N
MW1261.92 g/mol
LogP29.48
Rot. Bonds34

About 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene

2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene (PubChem CID 140686909) has the molecular formula C96H108 and a molecular weight of 1261.92 g/mol. Its IUPAC name is 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
PubChem CID140686909
Molecular FormulaC96H108
Molecular Weight1261.92 g/mol
Exact Mass1260.85
IUPAC Name2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7ccccc7-c7cccc(C)c7)c6)ccc4-5)cc(-c4cc5c6c(cccc6c4)C=C5)c3)cc21
InChIInChI=1S/C96H108/c1-7-11-15-19-23-29-54-95(55-30-24-20-16-12-8-2)90-59-70(6)44-50-86(90)87-52-48-74(67-92(87)95)80-63-81(65-83(64-80)82-61-78-41-34-37-71-45-46-79(62-82)94(71)78)75-49-53-89-88-51-47-73(72-38-35-40-77(60-72)85-43-28-27-42-84(85)76-39-33-36-69(5)58-76)66-91(88)96(93(89)68-75,56-31-25-21-17-13-9-3)57-32-26-22-18-14-10-4/h27-28,33-53,58-68H,7-26,29-32,54-57H2,1-6H3
InChIKeyKCLCPNRAPSTUFV-UHFFFAOYSA-N
XLogP29.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.92
LogP ≤ 529.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene with MolForge

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Related Compounds

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
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[3-(4-methyl-2,5-dioctylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]acenaphthylene
CID 123649427
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 118345570
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 118345499
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[3-[2-(3-methylphenyl)phenyl]phenyl]pyrimidin-2-yl]-1-phenylbenzimidazole
CID 118345747

Frequently Asked Questions

What is the IUPAC name of 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene?
The IUPAC name of 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) is 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene.
What is the SMILES notation for 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene?
The canonical SMILES for 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cccc(-c7ccccc7-c7cccc(C)c7)c6)ccc4-5)cc(-c4cc5c6c(cccc6c4)C=C5)c3)cc21.
What is the InChIKey of 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene?
The InChIKey is KCLCPNRAPSTUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H108/c1-7-11-15-19-23-29-54-95(55-30-24-20-16-12-8-2)90-59-70(6)44-50-86(90)87-52-48-74(67-92(87)95)80-63-81(65-83(64-80)82-61-78-41-34-37-71-45-46-79(62-82)94(71)78)75-49-53-89-88-51-47-73(72-38-35-40-77(60-72)85-43-28-27-42-84(85)76-39-33-36-69(5)58-76)66-91(88)96(93(89)68-75,56-31-25-21-17-13-9-3)57-32-26-22-18-14-10-4/h27-28,33-53,58-68H,7-26,29-32,54-57H2,1-6H3.
What are the key properties of 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene?
2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene has a molecular weight of 1261.92 g/mol, XLogP of 29.48, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene is sourced from PubChem (CID 140686909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).