[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate

C83H69N3O6 — CID 139957898

IUPAC[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
SMILESCc1cccc(N(c2ccc(C(=O)Oc3ccc(C(C)(c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C83H69N3O6/c1-56-14-8-20-71(50-56)84(72-21-9-15-57(2)51-72)68-38-26-62(27-39-68)80(87)90-77-44-32-65(33-45-77)83(7,66-34-46-78(47-35-66)91-81(88)63-28-40-69(41-29-63)85(73-22-10-16-58(3)52-73)74-23-11-17-59(4)53-74)67-36-48-79(49-37-67)92-82(89)64-30-42-70(43-31-64)86(75-24-12-18-60(5)54-75)76-25-13-19-61(6)55-76/h8-55H,1-7H3
InChIKeyZSBWLSZUCCLVMH-UHFFFAOYSA-N
MW1204.48 g/mol
LogP20.96
Rot. Bonds18

About [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate

[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate (PubChem CID 139957898) has the molecular formula C83H69N3O6 and a molecular weight of 1204.48 g/mol. Its IUPAC name is [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate.

Molecular Properties

Compound Name[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
PubChem CID139957898
Molecular FormulaC83H69N3O6
Molecular Weight1204.48 g/mol
Exact Mass1203.52
IUPAC Name[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate
SMILESCc1cccc(N(c2ccc(C(=O)Oc3ccc(C(C)(c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C83H69N3O6/c1-56-14-8-20-71(50-56)84(72-21-9-15-57(2)51-72)68-38-26-62(27-39-68)80(87)90-77-44-32-65(33-45-77)83(7,66-34-46-78(47-35-66)91-81(88)63-28-40-69(41-29-63)85(73-22-10-16-58(3)52-73)74-23-11-17-59(4)53-74)67-36-48-79(49-37-67)92-82(89)64-30-42-70(43-31-64)86(75-24-12-18-60(5)54-75)76-25-13-19-61(6)55-76/h8-55H,1-7H3
InChIKeyZSBWLSZUCCLVMH-UHFFFAOYSA-N
XLogP20.96
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.48
LogP ≤ 520.96
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The IUPAC name of [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate (CID 139957898) is [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate.
What is the SMILES notation for [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The canonical SMILES for [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate is Cc1cccc(N(c2ccc(C(=O)Oc3ccc(C(C)(c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)c4ccc(OC(=O)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
The InChIKey is ZSBWLSZUCCLVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H69N3O6/c1-56-14-8-20-71(50-56)84(72-21-9-15-57(2)51-72)68-38-26-62(27-39-68)80(87)90-77-44-32-65(33-45-77)83(7,66-34-46-78(47-35-66)91-81(88)63-28-40-69(41-29-63)85(73-22-10-16-58(3)52-73)74-23-11-17-59(4)53-74)67-36-48-79(49-37-67)92-82(89)64-30-42-70(43-31-64)86(75-24-12-18-60(5)54-75)76-25-13-19-61(6)55-76/h8-55H,1-7H3.
What are the key properties of [4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate?
[4-[1,1-bis[4-[4-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate has a molecular weight of 1204.48 g/mol, XLogP of 20.96, 18 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-(3-methyl-N-(3-methylphenyl)anilino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(3-methyl-N-(3-methylphenyl)anilino)benzoate is sourced from PubChem (CID 139957898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).