[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate

C98H164N2O10 — CID 101040963

IUPAC[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2cc(N)ccc2-c2ccc(N)cc2OC(=O)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C98H164N2O10/c1-7-13-19-25-31-37-43-49-55-61-71-103-91-77-83(78-92(104-72-62-56-50-44-38-32-26-20-14-8-2)95(91)107-75-65-59-53-47-41-35-29-23-17-11-5)97(101)109-89-81-85(99)67-69-87(89)88-70-68-86(100)82-90(88)110-98(102)84-79-93(105-73-63-57-51-45-39-33-27-21-15-9-3)96(108-76-66-60-54-48-42-36-30-24-18-12-6)94(80-84)106-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-82H,7-66,71-76,99-100H2,1-6H3
InChIKeyGKQAJDWZVJJFDT-UHFFFAOYSA-N
MW1530.39 g/mol
LogP30.75
Rot. Bonds77

About [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate

[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate (PubChem CID 101040963) has the molecular formula C98H164N2O10 and a molecular weight of 1530.39 g/mol. Its IUPAC name is [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
PubChem CID101040963
Molecular FormulaC98H164N2O10
Molecular Weight1530.39 g/mol
Exact Mass1529.24
IUPAC Name[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2cc(N)ccc2-c2ccc(N)cc2OC(=O)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C98H164N2O10/c1-7-13-19-25-31-37-43-49-55-61-71-103-91-77-83(78-92(104-72-62-56-50-44-38-32-26-20-14-8-2)95(91)107-75-65-59-53-47-41-35-29-23-17-11-5)97(101)109-89-81-85(99)67-69-87(89)88-70-68-86(100)82-90(88)110-98(102)84-79-93(105-73-63-57-51-45-39-33-27-21-15-9-3)96(108-76-66-60-54-48-42-36-30-24-18-12-6)94(80-84)106-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-82H,7-66,71-76,99-100H2,1-6H3
InChIKeyGKQAJDWZVJJFDT-UHFFFAOYSA-N
XLogP30.75
TPSA160.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds77
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.39
LogP ≤ 530.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
CID 102277794
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
CID 101334700
[4-[[4,6-bis(4-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl] 3,4,5-tridodecoxybenzoate
CID 141374307
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[1-[4-(3,4,5-trihexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 3,4,5-trihexadecoxybenzoate
CID 102421910
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
4-amino-2-nonoxybenzoic acid
CID 106954713
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The IUPAC name of [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate (CID 101040963) is [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The canonical SMILES for [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)Oc2cc(N)ccc2-c2ccc(N)cc2OC(=O)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The InChIKey is GKQAJDWZVJJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H164N2O10/c1-7-13-19-25-31-37-43-49-55-61-71-103-91-77-83(78-92(104-72-62-56-50-44-38-32-26-20-14-8-2)95(91)107-75-65-59-53-47-41-35-29-23-17-11-5)97(101)109-89-81-85(99)67-69-87(89)88-70-68-86(100)82-90(88)110-98(102)84-79-93(105-73-63-57-51-45-39-33-27-21-15-9-3)96(108-76-66-60-54-48-42-36-30-24-18-12-6)94(80-84)106-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-82H,7-66,71-76,99-100H2,1-6H3.
What are the key properties of [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate has a molecular weight of 1530.39 g/mol, XLogP of 30.75, 77 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 101040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).