[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone

C78H82O2 — CID 102418466

IUPAC[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)c3ccc(-c4c5ccccc5c(-c5ccc(C(=O)c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccccc45)cc3)cc21
InChIInChI=1S/C78H82O2/c1-5-9-13-25-49-77(50-26-14-10-6-2)69-35-23-21-29-61(69)63-47-45-59(53-71(63)77)75(79)57-41-37-55(38-42-57)73-65-31-17-19-33-67(65)74(68-34-20-18-32-66(68)73)56-39-43-58(44-40-56)76(80)60-46-48-64-62-30-22-24-36-70(62)78(72(64)54-60,51-27-15-11-7-3)52-28-16-12-8-4/h17-24,29-48,53-54H,5-16,25-28,49-52H2,1-4H3
InChIKeyQLUOTVWJANADRB-UHFFFAOYSA-N
MW1051.51 g/mol
LogP22.20
Rot. Bonds26

About [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone

[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone (PubChem CID 102418466) has the molecular formula C78H82O2 and a molecular weight of 1051.51 g/mol. Its IUPAC name is [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone.

Molecular Properties

Compound Name[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
PubChem CID102418466
Molecular FormulaC78H82O2
Molecular Weight1051.51 g/mol
Exact Mass1050.63
IUPAC Name[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)c3ccc(-c4c5ccccc5c(-c5ccc(C(=O)c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccccc45)cc3)cc21
InChIInChI=1S/C78H82O2/c1-5-9-13-25-49-77(50-26-14-10-6-2)69-35-23-21-29-61(69)63-47-45-59(53-71(63)77)75(79)57-41-37-55(38-42-57)73-65-31-17-19-33-67(65)74(68-34-20-18-32-66(68)73)56-39-43-58(44-40-56)76(80)60-46-48-64-62-30-22-24-36-70(62)78(72(64)54-60,51-27-15-11-7-3)52-28-16-12-8-4/h17-24,29-48,53-54H,5-16,25-28,49-52H2,1-4H3
InChIKeyQLUOTVWJANADRB-UHFFFAOYSA-N
XLogP22.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.51
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
9,10-bis[4-[(Z)-1,2-bis(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]anthracene
CID 20724597
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526

Frequently Asked Questions

What is the IUPAC name of [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone?
The IUPAC name of [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone (CID 102418466) is [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone.
What is the SMILES notation for [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone?
The canonical SMILES for [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=O)c3ccc(-c4c5ccccc5c(-c5ccc(C(=O)c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccccc45)cc3)cc21.
What is the InChIKey of [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone?
The InChIKey is QLUOTVWJANADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82O2/c1-5-9-13-25-49-77(50-26-14-10-6-2)69-35-23-21-29-61(69)63-47-45-59(53-71(63)77)75(79)57-41-37-55(38-42-57)73-65-31-17-19-33-67(65)74(68-34-20-18-32-66(68)73)56-39-43-58(44-40-56)76(80)60-46-48-64-62-30-22-24-36-70(62)78(72(64)54-60,51-27-15-11-7-3)52-28-16-12-8-4/h17-24,29-48,53-54H,5-16,25-28,49-52H2,1-4H3.
What are the key properties of [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone?
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone has a molecular weight of 1051.51 g/mol, XLogP of 22.20, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone is sourced from PubChem (CID 102418466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).