[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

C101H81N3O6 — CID 139957800

IUPAC[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
SMILESCc1cccc(N(c2ccc(-c3ccc(C(=O)Oc4ccc(C(C)(c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C101H81N3O6/c1-68-14-8-20-89(62-68)102(90-21-9-15-69(2)63-90)86-50-38-77(39-51-86)74-26-32-80(33-27-74)98(105)108-95-56-44-83(45-57-95)101(7,84-46-58-96(59-47-84)109-99(106)81-34-28-75(29-35-81)78-40-52-87(53-41-78)103(91-22-10-16-70(3)64-91)92-23-11-17-71(4)65-92)85-48-60-97(61-49-85)110-100(107)82-36-30-76(31-37-82)79-42-54-88(55-43-79)104(93-24-12-18-72(5)66-93)94-25-13-19-73(6)67-94/h8-67H,1-7H3
InChIKeyNQJLDWUDVYPLGX-UHFFFAOYSA-N
MW1432.77 g/mol
LogP25.96
Rot. Bonds21

About [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

[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 (PubChem CID 139957800) has the molecular formula C101H81N3O6 and a molecular weight of 1432.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139957800
Molecular FormulaC101H81N3O6
Molecular Weight1432.77 g/mol
Exact Mass1431.61
IUPAC Name[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
SMILESCc1cccc(N(c2ccc(-c3ccc(C(=O)Oc4ccc(C(C)(c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C101H81N3O6/c1-68-14-8-20-89(62-68)102(90-21-9-15-69(2)63-90)86-50-38-77(39-51-86)74-26-32-80(33-27-74)98(105)108-95-56-44-83(45-57-95)101(7,84-46-58-96(59-47-84)109-99(106)81-34-28-75(29-35-81)78-40-52-87(53-41-78)103(91-22-10-16-70(3)64-91)92-23-11-17-71(4)65-92)85-48-60-97(61-49-85)110-100(107)82-36-30-76(31-37-82)79-42-54-88(55-43-79)104(93-24-12-18-72(5)66-93)94-25-13-19-73(6)67-94/h8-67H,1-7H3
InChIKeyNQJLDWUDVYPLGX-UHFFFAOYSA-N
XLogP25.96
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.77
LogP ≤ 525.96
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[4-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoyl]oxyphenyl]ethyl]phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate with MolForge

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Related Compounds

[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827
[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
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 151874568
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
CID 139957847
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
N-[4-[4-[bis[4-[4-(3-methoxy-N-(3-methylphenyl)anilino)phenyl]phenyl]-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]methyl]phenyl]phenyl]-N-(3-methoxyphenyl)-3-methylaniline
CID 160641057

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cccc(N(c2ccc(-c3ccc(C(=O)Oc4ccc(C(C)(c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)c5ccc(OC(=O)c6ccc(-c7ccc(N(c8cccc(C)c8)c8cccc(C)c8)cc7)cc6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of [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?
The InChIKey is NQJLDWUDVYPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H81N3O6/c1-68-14-8-20-89(62-68)102(90-21-9-15-69(2)63-90)86-50-38-77(39-51-86)74-26-32-80(33-27-74)98(105)108-95-56-44-83(45-57-95)101(7,84-46-58-96(59-47-84)109-99(106)81-34-28-75(29-35-81)78-40-52-87(53-41-78)103(91-22-10-16-70(3)64-91)92-23-11-17-71(4)65-92)85-48-60-97(61-49-85)110-100(107)82-36-30-76(31-37-82)79-42-54-88(55-43-79)104(93-24-12-18-72(5)66-93)94-25-13-19-73(6)67-94/h8-67H,1-7H3.
What are the key properties of [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?
[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 has a molecular weight of 1432.77 g/mol, XLogP of 25.96, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139957800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).