[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate

C110H188N2O12 — CID 102277794

IUPAC[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)OOc2cc(N)ccc2-c2ccc(N)cc2OOC(=O)c2cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C110H188N2O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-83-115-103-89-95(90-104(116-84-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-77-71-65-59-53-47-41-35-29-23-17-11-5)109(113)123-121-101-93-97(111)79-81-99(101)100-82-80-98(112)94-102(100)122-124-110(114)96-91-105(117-85-75-69-63-57-51-45-39-33-27-21-15-9-3)108(120-88-78-72-66-60-54-48-42-36-30-24-18-12-6)106(92-96)118-86-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-82,89-94H,7-78,83-88,111-112H2,1-6H3
InChIKeyVVMIETUATHGTAL-UHFFFAOYSA-N
MW1730.72 g/mol
LogP35.30
Rot. Bonds91

About [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate

[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate (PubChem CID 102277794) has the molecular formula C110H188N2O12 and a molecular weight of 1730.72 g/mol. Its IUPAC name is [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate.

Molecular Properties

Compound Name[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
PubChem CID102277794
Molecular FormulaC110H188N2O12
Molecular Weight1730.72 g/mol
Exact Mass1729.42
IUPAC Name[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)OOc2cc(N)ccc2-c2ccc(N)cc2OOC(=O)c2cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C110H188N2O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-83-115-103-89-95(90-104(116-84-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-77-71-65-59-53-47-41-35-29-23-17-11-5)109(113)123-121-101-93-97(111)79-81-99(101)100-82-80-98(112)94-102(100)122-124-110(114)96-91-105(117-85-75-69-63-57-51-45-39-33-27-21-15-9-3)108(120-88-78-72-66-60-54-48-42-36-30-24-18-12-6)106(92-96)118-86-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-82,89-94H,7-78,83-88,111-112H2,1-6H3
InChIKeyVVMIETUATHGTAL-UHFFFAOYSA-N
XLogP35.30
TPSA178.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds91
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.72
LogP ≤ 535.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
[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
[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
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate?
The IUPAC name of [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate (CID 102277794) is [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate.
What is the SMILES notation for [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate?
The canonical SMILES for [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate is CCCCCCCCCCCCCCOc1cc(C(=O)OOc2cc(N)ccc2-c2ccc(N)cc2OOC(=O)c2cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.
What is the InChIKey of [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate?
The InChIKey is VVMIETUATHGTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H188N2O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-83-115-103-89-95(90-104(116-84-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-77-71-65-59-53-47-41-35-29-23-17-11-5)109(113)123-121-101-93-97(111)79-81-99(101)100-82-80-98(112)94-102(100)122-124-110(114)96-91-105(117-85-75-69-63-57-51-45-39-33-27-21-15-9-3)108(120-88-78-72-66-60-54-48-42-36-30-24-18-12-6)106(92-96)118-86-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-82,89-94H,7-78,83-88,111-112H2,1-6H3.
What are the key properties of [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate?
[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate has a molecular weight of 1730.72 g/mol, XLogP of 35.30, 91 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate is sourced from PubChem (CID 102277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).