2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

C62H63N2O4+ — CID 123476435

IUPAC2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(C=Cc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C62H62N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38,48,57,65H,8-12,17,34H2,1-7H3/p+1
InChIKeyNLTBVEXVSQDZPL-UHFFFAOYSA-O
MW900.20 g/mol
LogP14.40
Rot. Bonds14

About 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid

2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (PubChem CID 123476435) has the molecular formula C62H63N2O4+ and a molecular weight of 900.20 g/mol. Its IUPAC name is 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
PubChem CID123476435
Molecular FormulaC62H63N2O4+
Molecular Weight900.20 g/mol
Exact Mass899.48
IUPAC Name2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCC[N+]1=C(C=C2C(=O)C(C=Cc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)C2O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C62H62N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38,48,57,65H,8-12,17,34H2,1-7H3/p+1
InChIKeyNLTBVEXVSQDZPL-UHFFFAOYSA-O
XLogP14.40
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.20
LogP ≤ 514.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid with MolForge

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Related Compounds

2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116
2-[2-[4-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-N-[4-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]phenyl]anilino]phenyl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 101240062
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-2-N,7-N-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene-2,7-diamine
CID 58883844
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 162719892
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
CID 59595263
6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 173114091
N-[4-[(E)-2-[4-(N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 89067846
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid (CID 123476435) is 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is CCCCCCCC[N+]1=C(C=C2C(=O)C(C=Cc3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)C2O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
The InChIKey is NLTBVEXVSQDZPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H62N2O4/c1-8-9-10-11-12-17-34-63-55-33-25-40(59(67)68)35-54(55)62(6,7)56(63)38-49-57(65)48(58(49)66)30-24-39-22-26-41(27-23-39)64(42-28-31-46-44-18-13-15-20-50(44)60(2,3)52(46)36-42)43-29-32-47-45-19-14-16-21-51(45)61(4,5)53(47)37-43/h13-16,18-33,35-38,48,57,65H,8-12,17,34H2,1-7H3/p+1.
What are the key properties of 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid?
2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid has a molecular weight of 900.20 g/mol, XLogP of 14.40, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 123476435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).