6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid

C39H40NO3P — CID 164745628

IUPAC6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCCCCP(=O)(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C39H40NO3P/c1-39(2)37-16-10-9-15-35(37)36-26-25-34(28-38(36)39)40(33-23-19-31(20-24-33)30-13-7-5-8-14-30)32-21-17-29(18-22-32)12-6-3-4-11-27-44(41,42)43/h5,7-10,13-26,28H,3-4,6,11-12,27H2,1-2H3,(H2,41,42,43)
InChIKeyPYEUZQHDMSSYBK-UHFFFAOYSA-N
MW601.73 g/mol
LogP10.41
Rot. Bonds11

About 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid

6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid (PubChem CID 164745628) has the molecular formula C39H40NO3P and a molecular weight of 601.73 g/mol. Its IUPAC name is 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
PubChem CID164745628
Molecular FormulaC39H40NO3P
Molecular Weight601.73 g/mol
Exact Mass601.27
IUPAC Name6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCCCCP(=O)(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C39H40NO3P/c1-39(2)37-16-10-9-15-35(37)36-26-25-34(28-38(36)39)40(33-23-19-31(20-24-33)30-13-7-5-8-14-30)32-21-17-29(18-22-32)12-6-3-4-11-27-44(41,42)43/h5,7-10,13-26,28H,3-4,6,11-12,27H2,1-2H3,(H2,41,42,43)
InChIKeyPYEUZQHDMSSYBK-UHFFFAOYSA-N
XLogP10.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid 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

3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]propane-1-thiol
CID 164745606
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
CID 164745620
4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[4-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]anilino]phenyl]phenyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]aniline
CID 58876409
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
N-[4-[4-(N-[3-ethyl-4-(2-ethylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156525007
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
N-[3,4-bis(4-phenylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134198401

Frequently Asked Questions

What is the IUPAC name of 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid?
The IUPAC name of 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid (CID 164745628) is 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid.
What is the SMILES notation for 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid?
The canonical SMILES for 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccc(CCCCCCP(=O)(O)O)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid?
The InChIKey is PYEUZQHDMSSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40NO3P/c1-39(2)37-16-10-9-15-35(37)36-26-25-34(28-38(36)39)40(33-23-19-31(20-24-33)30-13-7-5-8-14-30)32-21-17-29(18-22-32)12-6-3-4-11-27-44(41,42)43/h5,7-10,13-26,28H,3-4,6,11-12,27H2,1-2H3,(H2,41,42,43).
What are the key properties of 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid?
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid has a molecular weight of 601.73 g/mol, XLogP of 10.41, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid is sourced from PubChem (CID 164745628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).