[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C49H58N2+2 — CID 132565587

IUPAC[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=C3C=CC(=[N+](C)C)C=C3)c3ccc(C=C4C=CC(=[N+](C)C)C=C4)cc3)cc21
InChIInChI=1S/C49H58N2/c1-7-9-11-15-33-49(34-16-12-10-8-2)46-18-14-13-17-44(46)45-32-27-41(36-47(45)49)48(40-25-30-43(31-26-40)51(5)6)39-23-19-37(20-24-39)35-38-21-28-42(29-22-38)50(3)4/h13-14,17-32,35-36H,7-12,15-16,33-34H2,1-6H3/q+2
InChIKeyDAIDRUCNUITCOK-UHFFFAOYSA-N
MW675.02 g/mol
LogP11.76
Rot. Bonds13

About [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 132565587) has the molecular formula C49H58N2+2 and a molecular weight of 675.02 g/mol. Its IUPAC name is [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID132565587
Molecular FormulaC49H58N2+2
Molecular Weight675.02 g/mol
Exact Mass674.46
IUPAC Name[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=C3C=CC(=[N+](C)C)C=C3)c3ccc(C=C4C=CC(=[N+](C)C)C=C4)cc3)cc21
InChIInChI=1S/C49H58N2/c1-7-9-11-15-33-49(34-16-12-10-8-2)46-18-14-13-17-44(46)45-32-27-41(36-47(45)49)48(40-25-30-43(31-26-40)51(5)6)39-23-19-37(20-24-39)35-38-21-28-42(29-22-38)50(3)4/h13-14,17-32,35-36H,7-12,15-16,33-34H2,1-6H3/q+2
InChIKeyDAIDRUCNUITCOK-UHFFFAOYSA-N
XLogP11.76
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.02
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium with MolForge

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Related Compounds

1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
2-ethenyl-9,9-dihexylfluorene
CID 86189845
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
tributyl-[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]stannane
CID 177456187
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
2-bromo-9,9-dihexylfluorene
CID 18674600

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 132565587) is [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C(=C3C=CC(=[N+](C)C)C=C3)c3ccc(C=C4C=CC(=[N+](C)C)C=C4)cc3)cc21.
What is the InChIKey of [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is DAIDRUCNUITCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2/c1-7-9-11-15-33-49(34-16-12-10-8-2)46-18-14-13-17-44(46)45-32-27-41(36-47(45)49)48(40-25-30-43(31-26-40)51(5)6)39-23-19-37(20-24-39)35-38-21-28-42(29-22-38)50(3)4/h13-14,17-32,35-36H,7-12,15-16,33-34H2,1-6H3/q+2.
What are the key properties of [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 675.02 g/mol, XLogP of 11.76, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(9,9-dihexylfluoren-2-yl)-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 132565587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).