1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one

C62H84O2 — CID 11251489

IUPAC1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)/C(=C1/c3ccccc3-c3ccc(C(=O)CCCCCCCCCCCCCCCCC)cc31)c1ccccc1-2
InChIInChI=1S/C62H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-59(63)49-43-45-53-51-37-33-35-39-55(51)61(57(53)47-49)62-56-40-36-34-38-52(56)54-46-44-50(48-58(54)62)60(64)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40,43-48H,3-32,41-42H2,1-2H3/b62-61-
InChIKeyUSAWLEULFQFTIJ-GZYRCYOKSA-N
MW861.35 g/mol
LogP19.54
Rot. Bonds34

About 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one

1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one (PubChem CID 11251489) has the molecular formula C62H84O2 and a molecular weight of 861.35 g/mol. Its IUPAC name is 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one.

Molecular Properties

Compound Name1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one
PubChem CID11251489
Molecular FormulaC62H84O2
Molecular Weight861.35 g/mol
Exact Mass860.65
IUPAC Name1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)/C(=C1/c3ccccc3-c3ccc(C(=O)CCCCCCCCCCCCCCCCC)cc31)c1ccccc1-2
InChIInChI=1S/C62H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-59(63)49-43-45-53-51-37-33-35-39-55(51)61(57(53)47-49)62-56-40-36-34-38-52(56)54-46-44-50(48-58(54)62)60(64)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40,43-48H,3-32,41-42H2,1-2H3/b62-61-
InChIKeyUSAWLEULFQFTIJ-GZYRCYOKSA-N
XLogP19.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.35
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(9Z)-9-(2-nonanoylfluoren-9-ylidene)fluoren-2-yl]nonan-1-one
CID 101025623
1-[(9E)-9-(2-nonanoylfluoren-9-ylidene)fluoren-2-yl]nonan-1-one
CID 15475042
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-phenylheptadecan-1-one
CID 577626
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808

Frequently Asked Questions

What is the IUPAC name of 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one?
The IUPAC name of 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one (CID 11251489) is 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one.
What is the SMILES notation for 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one?
The canonical SMILES for 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)/C(=C1/c3ccccc3-c3ccc(C(=O)CCCCCCCCCCCCCCCCC)cc31)c1ccccc1-2.
What is the InChIKey of 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one?
The InChIKey is USAWLEULFQFTIJ-GZYRCYOKSA-N. The full InChI is InChI=1S/C62H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-59(63)49-43-45-53-51-37-33-35-39-55(51)61(57(53)47-49)62-56-40-36-34-38-52(56)54-46-44-50(48-58(54)62)60(64)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40,43-48H,3-32,41-42H2,1-2H3/b62-61-.
What are the key properties of 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one?
1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one has a molecular weight of 861.35 g/mol, XLogP of 19.54, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one is sourced from PubChem (CID 11251489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).