[(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

C61H78N2O6 — CID 134185664

IUPAC[(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
SMILESCCCCCCC(=O)O/N=C(/C)C(=O)c1ccc2c(c1)C(CCCC)(CCCC)c1cccc(CCCCC3(CCCC)c4ccccc4-c4ccc(C(=O)/C(C)=N\OC(=O)CCCCC)cc43)c1-2
InChIInChI=1S/C61H78N2O6/c1-8-13-18-20-32-56(65)69-63-44(7)59(67)47-34-36-50-54(42-47)61(38-16-11-4,39-17-12-5)52-30-25-27-45(57(50)52)26-23-24-40-60(37-15-10-3)51-29-22-21-28-48(51)49-35-33-46(41-53(49)60)58(66)43(6)62-68-55(64)31-19-14-9-2/h21-22,25,27-30,33-36,41-42H,8-20,23-24,26,31-32,37-40H2,1-7H3/b62-43-,63-44-
InChIKeyALGWCKHXQJMJED-LHSRUUEBSA-N
MW935.30 g/mol
LogP15.96
Rot. Bonds29

About [(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

[(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 (PubChem CID 134185664) has the molecular formula C61H78N2O6 and a molecular weight of 935.30 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134185664
Molecular FormulaC61H78N2O6
Molecular Weight935.30 g/mol
Exact Mass934.59
IUPAC Name[(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
SMILESCCCCCCC(=O)O/N=C(/C)C(=O)c1ccc2c(c1)C(CCCC)(CCCC)c1cccc(CCCCC3(CCCC)c4ccccc4-c4ccc(C(=O)/C(C)=N\OC(=O)CCCCC)cc43)c1-2
InChIInChI=1S/C61H78N2O6/c1-8-13-18-20-32-56(65)69-63-44(7)59(67)47-34-36-50-54(42-47)61(38-16-11-4,39-17-12-5)52-30-25-27-45(57(50)52)26-23-24-40-60(37-15-10-3)51-29-22-21-28-48(51)49-35-33-46(41-53(49)60)58(66)43(6)62-68-55(64)31-19-14-9-2/h21-22,25,27-30,33-36,41-42H,8-20,23-24,26,31-32,37-40H2,1-7H3/b62-43-,63-44-
InChIKeyALGWCKHXQJMJED-LHSRUUEBSA-N
XLogP15.96
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.30
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[9,9-dibutyl-5-[4-[9-butyl-2-[(2Z)-2-hexanoyloxyiminopropanoyl]fluoren-9-yl]butyl]fluoren-2-yl]-1-oxopropan-2-ylidene]amino] heptanoate with MolForge

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Related Compounds

[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(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
[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopentan-2-ylidene]amino] pentanoate
CID 122695452
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
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
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
CID 123309263
[(E)-[3-cyclohexyl-1-(9,9-dibutylfluoren-2-yl)propylidene]amino] propanoate
CID 145288770
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(=O)O/N=C(/C)C(=O)c1ccc2c(c1)C(CCCC)(CCCC)c1cccc(CCCCC3(CCCC)c4ccccc4-c4ccc(C(=O)/C(C)=N\OC(=O)CCCCC)cc43)c1-2.
What is the InChIKey of [(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?
The InChIKey is ALGWCKHXQJMJED-LHSRUUEBSA-N. The full InChI is InChI=1S/C61H78N2O6/c1-8-13-18-20-32-56(65)69-63-44(7)59(67)47-34-36-50-54(42-47)61(38-16-11-4,39-17-12-5)52-30-25-27-45(57(50)52)26-23-24-40-60(37-15-10-3)51-29-22-21-28-48(51)49-35-33-46(41-53(49)60)58(66)43(6)62-68-55(64)31-19-14-9-2/h21-22,25,27-30,33-36,41-42H,8-20,23-24,26,31-32,37-40H2,1-7H3/b62-43-,63-44-.
What are the key properties of [(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?
[(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 has a molecular weight of 935.30 g/mol, XLogP of 15.96, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134185664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).