2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene

C37H34F17O- — CID 140734824

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene
SMILESCCC(C)CC(CC(=C1C=CC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34F17O/c1-3-23(2)21-27(24-11-6-4-7-12-24)22-29(25-13-8-5-9-14-25)26-15-17-28(18-16-26)55-20-10-19-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h4-9,11-18,23,27H,3,10,19-22H2,1-2H3/q-1
InChIKeyGLSLKEFAHYYOPA-UHFFFAOYSA-N
MW817.64 g/mol
LogP13.51
Rot. Bonds18

About 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene (PubChem CID 140734824) has the molecular formula C37H34F17O- and a molecular weight of 817.64 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene
PubChem CID140734824
Molecular FormulaC37H34F17O-
Molecular Weight817.64 g/mol
Exact Mass817.23
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene
SMILESCCC(C)CC(CC(=C1C=CC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34F17O/c1-3-23(2)21-27(24-11-6-4-7-12-24)22-29(25-13-8-5-9-14-25)26-15-17-28(18-16-26)55-20-10-19-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h4-9,11-18,23,27H,3,10,19-22H2,1-2H3/q-1
InChIKeyGLSLKEFAHYYOPA-UHFFFAOYSA-N
XLogP13.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.64
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene with MolForge

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Related Compounds

3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
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(1S)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methoxy-1-phenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)decan-1-ol
CID 15416142
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
CID 44557436
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
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[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
CID 102086907
methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587304
2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
CID 11815207
N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
CID 11815681

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene (CID 140734824) is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene is CCC(C)CC(CC(=C1C=CC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C[CH-]1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene?
The InChIKey is GLSLKEFAHYYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F17O/c1-3-23(2)21-27(24-11-6-4-7-12-24)22-29(25-13-8-5-9-14-25)26-15-17-28(18-16-26)55-20-10-19-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h4-9,11-18,23,27H,3,10,19-22H2,1-2H3/q-1.
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene?
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene has a molecular weight of 817.64 g/mol, XLogP of 13.51, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-(5-methyl-1,3-diphenylheptylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 140734824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).