[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate

C95H93N3O6 — CID 139957747

IUPAC[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
SMILESCCc1cc(C(C)(c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)cc(CC)c1OC(=O)c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C95H93N3O6/c1-14-68-56-77(57-69(15-2)89(68)102-92(99)74-38-44-80(45-39-74)96(83-32-20-26-62(7)50-83)84-33-21-27-63(8)51-84)95(13,78-58-70(16-3)90(71(17-4)59-78)103-93(100)75-40-46-81(47-41-75)97(85-34-22-28-64(9)52-85)86-35-23-29-65(10)53-86)79-60-72(18-5)91(73(19-6)61-79)104-94(101)76-42-48-82(49-43-76)98(87-36-24-30-66(11)54-87)88-37-25-31-67(12)55-88/h20-61H,14-19H2,1-13H3
InChIKeyNXJMFBOTKQZBHE-UHFFFAOYSA-N
MW1372.80 g/mol
LogP24.33
Rot. Bonds24

About [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate

[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate (PubChem CID 139957747) has the molecular formula C95H93N3O6 and a molecular weight of 1372.80 g/mol. Its IUPAC name is [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Name[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
PubChem CID139957747
Molecular FormulaC95H93N3O6
Molecular Weight1372.80 g/mol
Exact Mass1371.71
IUPAC Name[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
SMILESCCc1cc(C(C)(c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)cc(CC)c1OC(=O)c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C95H93N3O6/c1-14-68-56-77(57-69(15-2)89(68)102-92(99)74-38-44-80(45-39-74)96(83-32-20-26-62(7)50-83)84-33-21-27-63(8)51-84)95(13,78-58-70(16-3)90(71(17-4)59-78)103-93(100)75-40-46-81(47-41-75)97(85-34-22-28-64(9)52-85)86-35-23-29-65(10)53-86)79-60-72(18-5)91(73(19-6)61-79)104-94(101)76-42-48-82(49-43-76)98(87-36-24-30-66(11)54-87)88-37-25-31-67(12)55-88/h20-61H,14-19H2,1-13H3
InChIKeyNXJMFBOTKQZBHE-UHFFFAOYSA-N
XLogP24.33
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.80
LogP ≤ 524.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate with MolForge

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Related Compounds

[4-[1,1-bis[4-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoyl]oxyphenyl]ethyl]phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 139957800
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 151874568
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827
[2,6-diethyl-4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(4-methyl-N-(4-methylphenyl)anilino)benzoate
CID 151556114
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
N-(4-tert-butylphenyl)-3-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline;ethane
CID 142315173
2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine
CID 20685721
[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate
CID 58701251
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
CID 139957847

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The IUPAC name of [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate (CID 139957747) is [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate.
What is the SMILES notation for [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The canonical SMILES for [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate is CCc1cc(C(C)(c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)c2cc(CC)c(OC(=O)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)c(CC)c2)cc(CC)c1OC(=O)c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.
What is the InChIKey of [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The InChIKey is NXJMFBOTKQZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H93N3O6/c1-14-68-56-77(57-69(15-2)89(68)102-92(99)74-38-44-80(45-39-74)96(83-32-20-26-62(7)50-83)84-33-21-27-63(8)51-84)95(13,78-58-70(16-3)90(71(17-4)59-78)103-93(100)75-40-46-81(47-41-75)97(85-34-22-28-64(9)52-85)86-35-23-29-65(10)53-86)79-60-72(18-5)91(73(19-6)61-79)104-94(101)76-42-48-82(49-43-76)98(87-36-24-30-66(11)54-87)88-37-25-31-67(12)55-88/h20-61H,14-19H2,1-13H3.
What are the key properties of [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
[4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate has a molecular weight of 1372.80 g/mol, XLogP of 24.33, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis[3,5-diethyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]-2,6-diethylphenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate is sourced from PubChem (CID 139957747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).