6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol

C52H60N2O4 — CID 68881964

IUPAC6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol
SMILESCc1ccc(N(c2ccc(COCCCCCCO)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COCCCCCCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H60N2O4/c1-41-11-23-47(24-12-41)53(49-27-15-43(16-28-49)39-57-37-9-5-3-7-35-55)51-31-19-45(20-32-51)46-21-33-52(34-22-46)54(48-25-13-42(2)14-26-48)50-29-17-44(18-30-50)40-58-38-10-6-4-8-36-56/h11-34,55-56H,3-10,35-40H2,1-2H3
InChIKeyDPJPWXMSKIUGBR-UHFFFAOYSA-N
MW777.06 g/mol
LogP13.05
Rot. Bonds23

About 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol

6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol (PubChem CID 68881964) has the molecular formula C52H60N2O4 and a molecular weight of 777.06 g/mol. Its IUPAC name is 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol
PubChem CID68881964
Molecular FormulaC52H60N2O4
Molecular Weight777.06 g/mol
Exact Mass776.46
IUPAC Name6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol
SMILESCc1ccc(N(c2ccc(COCCCCCCO)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COCCCCCCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H60N2O4/c1-41-11-23-47(24-12-41)53(49-27-15-43(16-28-49)39-57-37-9-5-3-7-35-55)51-31-19-45(20-32-51)46-21-33-52(34-22-46)54(48-25-13-42(2)14-26-48)50-29-17-44(18-30-50)40-58-38-10-6-4-8-36-56/h11-34,55-56H,3-10,35-40H2,1-2H3
InChIKeyDPJPWXMSKIUGBR-UHFFFAOYSA-N
XLogP13.05
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 513.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol with MolForge

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Related Compounds

4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]butan-1-ol
CID 67358855
6-[4-(N-[4-(6-hydroxyhexyl)phenyl]-4-methylanilino)phenyl]hexan-1-ol
CID 20580260
1-methyl-4-(octoxymethyl)benzene
CID 86156710
6-[[4-(2-hydroxyethoxy)phenyl]methoxy]hexan-1-ol
CID 126733127
[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
CID 21360304
[4-[4-(acetyloxymethyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]methyl acetate
CID 59801354
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
2-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]ethanol
CID 20580118
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
2-[5-(4-methylphenyl)pentoxy]ethanol
CID 57171652

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol?
The IUPAC name of 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol (CID 68881964) is 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol.
What is the SMILES notation for 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol?
The canonical SMILES for 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol is Cc1ccc(N(c2ccc(COCCCCCCO)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(COCCCCCCO)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol?
The InChIKey is DPJPWXMSKIUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O4/c1-41-11-23-47(24-12-41)53(49-27-15-43(16-28-49)39-57-37-9-5-3-7-35-55)51-31-19-45(20-32-51)46-21-33-52(34-22-46)54(48-25-13-42(2)14-26-48)50-29-17-44(18-30-50)40-58-38-10-6-4-8-36-56/h11-34,55-56H,3-10,35-40H2,1-2H3.
What are the key properties of 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol?
6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol has a molecular weight of 777.06 g/mol, XLogP of 13.05, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(N-[4-[4-(N-[4-(6-hydroxyhexoxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methoxy]hexan-1-ol is sourced from PubChem (CID 68881964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).