2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid

C82H120N2O4 — CID 122396512

IUPAC2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(Nc3cc(C(=O)O)c(Nc4ccc5c(c4)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c4ccccc4-5)cc3C(=O)O)cc21
InChIInChI=1S/C82H120N2O4/c1-5-9-13-17-21-25-29-33-37-45-57-81(58-46-38-34-30-26-22-18-14-10-6-2)73-51-43-41-49-67(73)69-55-53-65(61-75(69)81)83-77-63-72(80(87)88)78(64-71(77)79(85)86)84-66-54-56-70-68-50-42-44-52-74(68)82(76(70)62-66,59-47-39-35-31-27-23-19-15-11-7-3)60-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-56,61-64,83-84H,5-40,45-48,57-60H2,1-4H3,(H,85,86)(H,87,88)
InChIKeyLRDYCXQOYCYRPM-UHFFFAOYSA-N
MW1197.87 g/mol
LogP26.35
Rot. Bonds50

About 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid

2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid (PubChem CID 122396512) has the molecular formula C82H120N2O4 and a molecular weight of 1197.87 g/mol. Its IUPAC name is 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid
PubChem CID122396512
Molecular FormulaC82H120N2O4
Molecular Weight1197.87 g/mol
Exact Mass1196.92
IUPAC Name2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(Nc3cc(C(=O)O)c(Nc4ccc5c(c4)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c4ccccc4-5)cc3C(=O)O)cc21
InChIInChI=1S/C82H120N2O4/c1-5-9-13-17-21-25-29-33-37-45-57-81(58-46-38-34-30-26-22-18-14-10-6-2)73-51-43-41-49-67(73)69-55-53-65(61-75(69)81)83-77-63-72(80(87)88)78(64-71(77)79(85)86)84-66-54-56-70-68-50-42-44-52-74(68)82(76(70)62-66,59-47-39-35-31-27-23-19-15-11-7-3)60-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-56,61-64,83-84H,5-40,45-48,57-60H2,1-4H3,(H,85,86)(H,87,88)
InChIKeyLRDYCXQOYCYRPM-UHFFFAOYSA-N
XLogP26.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.87
LogP ≤ 526.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic 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

N-[4-[4-[4-[4-[4-[(9,9-dihexylfluoren-2-yl)amino]phenyl]phenyl]phenyl]phenyl]phenyl]-9-hexyl-9-pentylfluoren-2-amine
CID 144821084
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
9-butyl-9-hexyl-N-(3-phenylpentan-3-yl)fluoren-2-amine
CID 155029255
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-9,9-dihexylfluorene
CID 18674600
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
N-(4-bromophenyl)-4-[2-(9,9-dihexylfluoren-2-yl)phenyl]aniline
CID 58202612

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid?
The IUPAC name of 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid (CID 122396512) is 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid.
What is the SMILES notation for 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid?
The canonical SMILES for 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(Nc3cc(C(=O)O)c(Nc4ccc5c(c4)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c4ccccc4-5)cc3C(=O)O)cc21.
What is the InChIKey of 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid?
The InChIKey is LRDYCXQOYCYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H120N2O4/c1-5-9-13-17-21-25-29-33-37-45-57-81(58-46-38-34-30-26-22-18-14-10-6-2)73-51-43-41-49-67(73)69-55-53-65(61-75(69)81)83-77-63-72(80(87)88)78(64-71(77)79(85)86)84-66-54-56-70-68-50-42-44-52-74(68)82(76(70)62-66,59-47-39-35-31-27-23-19-15-11-7-3)60-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-56,61-64,83-84H,5-40,45-48,57-60H2,1-4H3,(H,85,86)(H,87,88).
What are the key properties of 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid?
2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid has a molecular weight of 1197.87 g/mol, XLogP of 26.35, 50 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(9,9-didodecylfluoren-2-yl)amino]terephthalic acid is sourced from PubChem (CID 122396512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).