6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide

C51H64F12N2O2 — CID 159563607

IUPAC6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide
SMILESCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cccc(-c3ccc4c(c3)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c3cc(C)ccc3-4)c2)c1.[OH-].[OH-]
InChIInChI=1S/C51H62F12N2.2H2O/c1-35-19-17-21-39(31-35)46(52,53)48(56,57)50(60,61)51(62,63)49(58,59)47(54,55)40-22-18-20-37(33-40)38-24-26-42-41-25-23-36(2)32-43(41)45(44(42)34-38,27-13-9-11-15-29-64(3,4)5)28-14-10-12-16-30-65(6,7)8;;/h17-26,31-34H,9-16,27-30H2,1-8H3;2*1H2/q+2;;/p-2
InChIKeyXTJBAFNMEFYYLT-UHFFFAOYSA-L
MW965.06 g/mol
LogP14.62
Rot. Bonds22

About 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide

6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide (PubChem CID 159563607) has the molecular formula C51H64F12N2O2 and a molecular weight of 965.06 g/mol. Its IUPAC name is 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide.

Molecular Properties

Compound Name6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide
PubChem CID159563607
Molecular FormulaC51H64F12N2O2
Molecular Weight965.06 g/mol
Exact Mass964.48
IUPAC Name6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide
SMILESCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cccc(-c3ccc4c(c3)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c3cc(C)ccc3-4)c2)c1.[OH-].[OH-]
InChIInChI=1S/C51H62F12N2.2H2O/c1-35-19-17-21-39(31-35)46(52,53)48(56,57)50(60,61)51(62,63)49(58,59)47(54,55)40-22-18-20-37(33-40)38-24-26-42-41-25-23-36(2)32-43(41)45(44(42)34-38,27-13-9-11-15-29-64(3,4)5)28-14-10-12-16-30-65(6,7)8;;/h17-26,31-34H,9-16,27-30H2,1-8H3;2*1H2/q+2;;/p-2
InChIKeyXTJBAFNMEFYYLT-UHFFFAOYSA-L
XLogP14.62
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.06
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide with MolForge

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Related Compounds

6-[2,7-dimethyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium;iodide;hydroiodide
CID 158580747
trimethyl-[10-[2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]-9-[10-(trimethylazaniumyl)decyl]fluoren-9-yl]decyl]azanium
CID 170657708
5-[2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;5-[2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;dibromide
CID 158104213
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
CID 102467018
6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
CID 153278370
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide
CID 175976628
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide?
The IUPAC name of 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide (CID 159563607) is 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide.
What is the SMILES notation for 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide?
The canonical SMILES for 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide is Cc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cccc(-c3ccc4c(c3)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c3cc(C)ccc3-4)c2)c1.[OH-].[OH-].
What is the InChIKey of 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide?
The InChIKey is XTJBAFNMEFYYLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H62F12N2.2H2O/c1-35-19-17-21-39(31-35)46(52,53)48(56,57)50(60,61)51(62,63)49(58,59)47(54,55)40-22-18-20-37(33-40)38-24-26-42-41-25-23-36(2)32-43(41)45(44(42)34-38,27-13-9-11-15-29-64(3,4)5)28-14-10-12-16-30-65(6,7)8;;/h17-26,31-34H,9-16,27-30H2,1-8H3;2*1H2/q+2;;/p-2.
What are the key properties of 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide?
6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide has a molecular weight of 965.06 g/mol, XLogP of 14.62, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide is sourced from PubChem (CID 159563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).