trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide

C79H78Br2N2 — CID 175976628

IUPACtrimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide
SMILESC[N+](C)(C)CCCCC1(CCCC[N+](C)(C)C)c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21.[Br-].[Br-]
InChIInChI=1S/C79H78N2.2BrH/c1-80(2,3)55-27-25-53-79(54-26-28-56-81(4,5)6)73-57-69(59-41-45-67(46-42-59)77(65-37-21-11-22-38-65)75(61-29-13-7-14-30-61)62-31-15-8-16-32-62)49-51-71(73)72-52-50-70(58-74(72)79)60-43-47-68(48-44-60)78(66-39-23-12-24-40-66)76(63-33-17-9-18-34-63)64-35-19-10-20-36-64;;/h7-24,29-52,57-58H,25-28,53-56H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyACPCUOSCZKTCBC-UHFFFAOYSA-L
MW1215.32 g/mol
LogP13.06
Rot. Bonds20

About trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide

trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide (PubChem CID 175976628) has the molecular formula C79H78Br2N2 and a molecular weight of 1215.32 g/mol. Its IUPAC name is trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide
PubChem CID175976628
Molecular FormulaC79H78Br2N2
Molecular Weight1215.32 g/mol
Exact Mass1212.45
IUPAC Nametrimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide
SMILESC[N+](C)(C)CCCCC1(CCCC[N+](C)(C)C)c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21.[Br-].[Br-]
InChIInChI=1S/C79H78N2.2BrH/c1-80(2,3)55-27-25-53-79(54-26-28-56-81(4,5)6)73-57-69(59-41-45-67(46-42-59)77(65-37-21-11-22-38-65)75(61-29-13-7-14-30-61)62-31-15-8-16-32-62)49-51-71(73)72-52-50-70(58-74(72)79)60-43-47-68(48-44-60)78(66-39-23-12-24-40-66)76(63-33-17-9-18-34-63)64-35-19-10-20-36-64;;/h7-24,29-52,57-58H,25-28,53-56H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyACPCUOSCZKTCBC-UHFFFAOYSA-L
XLogP13.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.32
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide with MolForge

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Related Compounds

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
CID 102467018
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
3-[9-(3-aminopropyl)-2,7-diphenylfluoren-9-yl]propan-1-amine
CID 102583704
6-[2,7-dimethyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium;iodide;hydroiodide
CID 158580747
6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
CID 123348244
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
CID 102469998
N-[7-[7-[7-(benzhydrylideneamino)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-1,1-diphenylmethanimine
CID 102221479
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
3-[2,7-diphenyl-9-(3-phosphonopropyl)fluoren-9-yl]propylphosphonic acid
CID 102581615
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide?
The IUPAC name of trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide (CID 175976628) is trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide.
What is the SMILES notation for trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide?
The canonical SMILES for trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide is C[N+](C)(C)CCCCC1(CCCC[N+](C)(C)C)c2cc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21.[Br-].[Br-].
What is the InChIKey of trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide?
The InChIKey is ACPCUOSCZKTCBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C79H78N2.2BrH/c1-80(2,3)55-27-25-53-79(54-26-28-56-81(4,5)6)73-57-69(59-41-45-67(46-42-59)77(65-37-21-11-22-38-65)75(61-29-13-7-14-30-61)62-31-15-8-16-32-62)49-51-71(73)72-52-50-70(58-74(72)79)60-43-47-68(48-44-60)78(66-39-23-12-24-40-66)76(63-33-17-9-18-34-63)64-35-19-10-20-36-64;;/h7-24,29-52,57-58H,25-28,53-56H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide?
trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide has a molecular weight of 1215.32 g/mol, XLogP of 13.06, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide is sourced from PubChem (CID 175976628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).