tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine

C82H108N2O5 — CID 158753363

IUPACtetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine
SMILESCC.CC.CC.CC.CC(=O)ON=C(C)C.CC(C)=NO.CC(C)=O.CC(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21
InChIInChI=1S/4C15H14.C5H9NO2.C3H7NO.2C3H6O.4C2H6/c4*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(2)6-8-5(3)7;1-3(2)4-5;2*1-3(2)4;4*1-2/h4*3-10H,1-2H3;1-3H3;5H,1-2H3;2*1-2H3;4*1-2H3
InChIKeyINTIHQCZNKGLOB-UHFFFAOYSA-N
MW1201.77 g/mol
LogP23.07
Rot. Bonds1

About tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine

tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine (PubChem CID 158753363) has the molecular formula C82H108N2O5 and a molecular weight of 1201.77 g/mol. Its IUPAC name is tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine.

Molecular Properties

Compound Nametetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine
PubChem CID158753363
Molecular FormulaC82H108N2O5
Molecular Weight1201.77 g/mol
Exact Mass1200.83
IUPAC Nametetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine
SMILESCC.CC.CC.CC.CC(=O)ON=C(C)C.CC(C)=NO.CC(C)=O.CC(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21
InChIInChI=1S/4C15H14.C5H9NO2.C3H7NO.2C3H6O.4C2H6/c4*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(2)6-8-5(3)7;1-3(2)4-5;2*1-3(2)4;4*1-2/h4*3-10H,1-2H3;1-3H3;5H,1-2H3;2*1-2H3;4*1-2H3
InChIKeyINTIHQCZNKGLOB-UHFFFAOYSA-N
XLogP23.07
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.77
LogP ≤ 523.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
CID 172937594
benzene;bis(9,9-dimethylfluorene);ethane;methylsulfonylmethane;naphthalene;tris(propan-2-one)
CID 157173024
(7,7-dimethylbenzo[c]fluoren-5-yl) acetate
CID 67171677
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
9-methyl-9-prop-1-en-2-ylfluorene
CID 10911089
9,9-dimethylfluorene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfonylmethane;propane;propan-2-one
CID 159179868
biphenylene;propan-2-one
CID 174440223
[(E)-1-phenylethylideneamino] acetate
CID 5392489
bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)methanone
CID 58922078
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510

Frequently Asked Questions

What is the IUPAC name of tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine?
The IUPAC name of tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine (CID 158753363) is tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine.
What is the SMILES notation for tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine?
The canonical SMILES for tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine is CC.CC.CC.CC.CC(=O)ON=C(C)C.CC(C)=NO.CC(C)=O.CC(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.
What is the InChIKey of tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine?
The InChIKey is INTIHQCZNKGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H14.C5H9NO2.C3H7NO.2C3H6O.4C2H6/c4*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(2)6-8-5(3)7;1-3(2)4-5;2*1-3(2)4;4*1-2/h4*3-10H,1-2H3;1-3H3;5H,1-2H3;2*1-2H3;4*1-2H3.
What are the key properties of tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine?
tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine has a molecular weight of 1201.77 g/mol, XLogP of 23.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 158753363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).