[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate

C84H101N3O9 — CID 134185675

IUPAC[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate
SMILESCCCCCCC(=O)O/N=C(/CCC)C(=O)c1cc(CCC/C(=N/OC(=O)CCCCC)C(=O)c2cc(CCC/C(=N/OC(=O)CCCC)C(=O)c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c3c(c2)C(CC)(CC)c2ccccc2-3)c2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C84H101N3O9/c1-11-21-24-26-48-76(90)95-85-71(35-14-4)80(92)59-51-56(77-63-39-28-31-42-66(63)83(17-7,18-8)69(77)54-59)37-34-45-73(87-96-75(89)47-25-22-12-2)81(93)60-52-57(78-64-40-29-32-43-67(64)84(19-9,20-10)70(78)55-60)36-33-44-72(86-94-74(88)46-23-13-3)79(91)58-49-50-62-61-38-27-30-41-65(61)82(15-5,16-6)68(62)53-58/h27-32,38-43,49-55H,11-26,33-37,44-48H2,1-10H3/b85-71-,86-72-,87-73-
InChIKeyTWTLLJQPTMPNLP-LADGFLNUSA-N
MW1296.74 g/mol
LogP20.78
Rot. Bonds37

About [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate

[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate (PubChem CID 134185675) has the molecular formula C84H101N3O9 and a molecular weight of 1296.74 g/mol. Its IUPAC name is [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate.

Molecular Properties

Compound Name[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate
PubChem CID134185675
Molecular FormulaC84H101N3O9
Molecular Weight1296.74 g/mol
Exact Mass1295.75
IUPAC Name[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate
SMILESCCCCCCC(=O)O/N=C(/CCC)C(=O)c1cc(CCC/C(=N/OC(=O)CCCCC)C(=O)c2cc(CCC/C(=N/OC(=O)CCCC)C(=O)c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c3c(c2)C(CC)(CC)c2ccccc2-3)c2c(c1)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C84H101N3O9/c1-11-21-24-26-48-76(90)95-85-71(35-14-4)80(92)59-51-56(77-63-39-28-31-42-66(63)83(17-7,18-8)69(77)54-59)37-34-45-73(87-96-75(89)47-25-22-12-2)81(93)60-52-57(78-64-40-29-32-43-67(64)84(19-9,20-10)70(78)55-60)36-33-44-72(86-94-74(88)46-23-13-3)79(91)58-49-50-62-61-38-27-30-41-65(61)82(15-5,16-6)68(62)53-58/h27-32,38-43,49-55H,11-26,33-37,44-48H2,1-10H3/b85-71-,86-72-,87-73-
InChIKeyTWTLLJQPTMPNLP-LADGFLNUSA-N
XLogP20.78
TPSA167.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.74
LogP ≤ 520.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate with MolForge

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Related Compounds

[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(Z)-[1-[9,9-dibutyl-5-[4-[9-butyl-2-[(2Z)-2-hexanoyloxyiminopropanoyl]fluoren-9-yl]butyl]fluoren-2-yl]-1-oxopropan-2-ylidene]amino] heptanoate
CID 134185664
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554698
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 139554840
[(E)-[3-cyclopentyl-1-(9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122597189
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate?
The IUPAC name of [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate (CID 134185675) is [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate.
What is the SMILES notation for [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate?
The canonical SMILES for [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate is CCCCCCC(=O)O/N=C(/CCC)C(=O)c1cc(CCC/C(=N/OC(=O)CCCCC)C(=O)c2cc(CCC/C(=N/OC(=O)CCCC)C(=O)c3ccc4c(c3)C(CC)(CC)c3ccccc3-4)c3c(c2)C(CC)(CC)c2ccccc2-3)c2c(c1)C(CC)(CC)c1ccccc1-2.
What is the InChIKey of [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate?
The InChIKey is TWTLLJQPTMPNLP-LADGFLNUSA-N. The full InChI is InChI=1S/C84H101N3O9/c1-11-21-24-26-48-76(90)95-85-71(35-14-4)80(92)59-51-56(77-63-39-28-31-42-66(63)83(17-7,18-8)69(77)54-59)37-34-45-73(87-96-75(89)47-25-22-12-2)81(93)60-52-57(78-64-40-29-32-43-67(64)84(19-9,20-10)70(78)55-60)36-33-44-72(86-94-74(88)46-23-13-3)79(91)58-49-50-62-61-38-27-30-41-65(61)82(15-5,16-6)68(62)53-58/h27-32,38-43,49-55H,11-26,33-37,44-48H2,1-10H3/b85-71-,86-72-,87-73-.
What are the key properties of [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate?
[(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate has a molecular weight of 1296.74 g/mol, XLogP of 20.78, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[(4Z)-5-[4-[(4Z)-5-(9,9-diethylfluoren-2-yl)-5-oxo-4-pentanoyloxyiminopentyl]-9,9-diethylfluoren-2-yl]-4-hexanoyloxyimino-5-oxopentyl]-9,9-diethylfluoren-2-yl]-1-oxopentan-2-ylidene]amino] heptanoate is sourced from PubChem (CID 134185675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).