1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one

C55H59NO2 — CID 158452101

IUPAC1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(C(=O)CCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc21
InChIInChI=1S/C55H59NO2/c1-5-7-9-11-16-20-53(57)55(54(58)21-17-12-10-8-6-2)51-38-44(42-26-22-40(3)23-27-42)30-36-49(51)50-37-31-45(39-52(50)55)43-28-34-48(35-29-43)56(46-18-14-13-15-19-46)47-32-24-41(4)25-33-47/h13-15,18-19,22-39H,5-12,16-17,20-21H2,1-4H3
InChIKeyPITUVXFYIHKNQK-UHFFFAOYSA-N
MW766.08 g/mol
LogP15.23
Rot. Bonds19

About 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one

1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one (PubChem CID 158452101) has the molecular formula C55H59NO2 and a molecular weight of 766.08 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one
PubChem CID158452101
Molecular FormulaC55H59NO2
Molecular Weight766.08 g/mol
Exact Mass765.45
IUPAC Name1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(C(=O)CCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc21
InChIInChI=1S/C55H59NO2/c1-5-7-9-11-16-20-53(57)55(54(58)21-17-12-10-8-6-2)51-38-44(42-26-22-40(3)23-27-42)30-36-49(51)50-37-31-45(39-52(50)55)43-28-34-48(35-29-43)56(46-18-14-13-15-19-46)47-32-24-41(4)25-33-47/h13-15,18-19,22-39H,5-12,16-17,20-21H2,1-4H3
InChIKeyPITUVXFYIHKNQK-UHFFFAOYSA-N
XLogP15.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.08
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(N-[4-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-(9,9-dibenzyl-7-methylfluoren-2-yl)fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]phenyl]anilino)phenyl]-7-methyl-9-octanoylfluoren-9-yl]octan-1-one
CID 140812401
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine;1-[2-[4-(N-[4-[4-(N-[4-[7-[4-(N-[4-(9,9-dibenzyl-7-methylfluoren-2-yl)phenyl]anilino)phenyl]-9,9-di(octanoyl)fluoren-2-yl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one
CID 161454163
4-[9-methyl-7-[4-(N-phenylanilino)phenyl]-9-undecylfluoren-2-yl]-N,N-diphenylaniline
CID 134594820
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2,7-bis[4-[(4-methylphenyl)-phenylmethyl]phenyl]-9,9-bis(non-1-en-2-yl)fluorene
CID 168811172
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
N-[4-[9,9-dimethyl-7-[4-(4-methyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 58939361
9-(4-methylphenyl)-9-phenyl-N-(3-phenylphenyl)-N,7-bis(4-phenylphenyl)fluoren-2-amine
CID 90277842
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one?
The IUPAC name of 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one (CID 158452101) is 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one.
What is the SMILES notation for 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one?
The canonical SMILES for 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one is CCCCCCCC(=O)C1(C(=O)CCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc21.
What is the InChIKey of 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one?
The InChIKey is PITUVXFYIHKNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59NO2/c1-5-7-9-11-16-20-53(57)55(54(58)21-17-12-10-8-6-2)51-38-44(42-26-22-40(3)23-27-42)30-36-49(51)50-37-31-45(39-52(50)55)43-28-34-48(35-29-43)56(46-18-14-13-15-19-46)47-32-24-41(4)25-33-47/h13-15,18-19,22-39H,5-12,16-17,20-21H2,1-4H3.
What are the key properties of 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one?
1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one has a molecular weight of 766.08 g/mol, XLogP of 15.23, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one is sourced from PubChem (CID 158452101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).