2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid

C84H96N2O8 — CID 129047046

IUPAC2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(OCCCCCCOc4cc(C(=O)O)c(OCCCCCCOc5ccc(-c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5)cc4C(=O)O)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C84H96N2O8/c1-81(2,3)63-29-41-69(42-30-63)85(70-43-31-64(32-44-70)82(4,5)6)67-37-21-59(22-38-67)61-25-49-73(50-26-61)91-53-17-13-15-19-55-93-77-57-76(80(89)90)78(58-75(77)79(87)88)94-56-20-16-14-18-54-92-74-51-27-62(28-52-74)60-23-39-68(40-24-60)86(71-45-33-65(34-46-71)83(7,8)9)72-47-35-66(36-48-72)84(10,11)12/h21-52,57-58H,13-20,53-56H2,1-12H3,(H,87,88)(H,89,90)
InChIKeyGZIDODRORRUJRR-UHFFFAOYSA-N
MW1261.70 g/mol
LogP22.58
Rot. Bonds28

About 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid

2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid (PubChem CID 129047046) has the molecular formula C84H96N2O8 and a molecular weight of 1261.70 g/mol. Its IUPAC name is 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid
PubChem CID129047046
Molecular FormulaC84H96N2O8
Molecular Weight1261.70 g/mol
Exact Mass1260.72
IUPAC Name2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(OCCCCCCOc4cc(C(=O)O)c(OCCCCCCOc5ccc(-c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5)cc4C(=O)O)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C84H96N2O8/c1-81(2,3)63-29-41-69(42-30-63)85(70-43-31-64(32-44-70)82(4,5)6)67-37-21-59(22-38-67)61-25-49-73(50-26-61)91-53-17-13-15-19-55-93-77-57-76(80(89)90)78(58-75(77)79(87)88)94-56-20-16-14-18-54-92-74-51-27-62(28-52-74)60-23-39-68(40-24-60)86(71-45-33-65(34-46-71)83(7,8)9)72-47-35-66(36-48-72)84(10,11)12/h21-52,57-58H,13-20,53-56H2,1-12H3,(H,87,88)(H,89,90)
InChIKeyGZIDODRORRUJRR-UHFFFAOYSA-N
XLogP22.58
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.70
LogP ≤ 522.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
CID 100915852
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,5-didodecoxybenzoic acid
CID 168826367
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4-decoxy-2-hexoxybenzoic acid
CID 141156533
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
2-amino-5-heptoxybenzoic acid
CID 54888058
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid?
The IUPAC name of 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid (CID 129047046) is 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid.
What is the SMILES notation for 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid?
The canonical SMILES for 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(OCCCCCCOc4cc(C(=O)O)c(OCCCCCCOc5ccc(-c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5)cc4C(=O)O)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid?
The InChIKey is GZIDODRORRUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H96N2O8/c1-81(2,3)63-29-41-69(42-30-63)85(70-43-31-64(32-44-70)82(4,5)6)67-37-21-59(22-38-67)61-25-49-73(50-26-61)91-53-17-13-15-19-55-93-77-57-76(80(89)90)78(58-75(77)79(87)88)94-56-20-16-14-18-54-92-74-51-27-62(28-52-74)60-23-39-68(40-24-60)86(71-45-33-65(34-46-71)83(7,8)9)72-47-35-66(36-48-72)84(10,11)12/h21-52,57-58H,13-20,53-56H2,1-12H3,(H,87,88)(H,89,90).
What are the key properties of 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid?
2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid has a molecular weight of 1261.70 g/mol, XLogP of 22.58, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid is sourced from PubChem (CID 129047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).