hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)

C102H114N6O18 — CID 174503010

IUPAChexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
SMILESCC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1
InChIInChI=1S/6C9H10O2.6C8H9NO/c6*1-11-9(10)7-8-5-3-2-4-6-8;6*1-7(10)9-8-5-3-2-4-6-8/h6*2-6H,7H2,1H3;6*2-6H,1H3,(H,9,10)
InChIKeyNYZIXKHJZVXUCS-UHFFFAOYSA-N
MW1712.06 g/mol
LogP18.28
Rot. Bonds18

About hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)

hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide) (PubChem CID 174503010) has the molecular formula C102H114N6O18 and a molecular weight of 1712.06 g/mol. Its IUPAC name is hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide).

Molecular Properties

Compound Namehexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
PubChem CID174503010
Molecular FormulaC102H114N6O18
Molecular Weight1712.06 g/mol
Exact Mass1710.82
IUPAC Namehexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
SMILESCC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1
InChIInChI=1S/6C9H10O2.6C8H9NO/c6*1-11-9(10)7-8-5-3-2-4-6-8;6*1-7(10)9-8-5-3-2-4-6-8/h6*2-6H,7H2,1H3;6*2-6H,1H3,(H,9,10)
InChIKeyNYZIXKHJZVXUCS-UHFFFAOYSA-N
XLogP18.28
TPSA332.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.06
LogP ≤ 518.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 172801156
CID 172801156
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-phenylacetate;pyridine
CID 22282999
cobalt;N-phenylacetamide
CID 158689050
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
acetyl bromide;N-phenylacetamide
CID 175285562
N-methylethanamine;N-phenylacetamide
CID 156841550
phenoxybenzene;N-phenylacetamide
CID 174350344

Frequently Asked Questions

What is the IUPAC name of hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)?
The IUPAC name of hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide) (CID 174503010) is hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide).
What is the SMILES notation for hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)?
The canonical SMILES for hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide) is CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.CC(=O)Nc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.COC(=O)Cc1ccccc1.
What is the InChIKey of hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)?
The InChIKey is NYZIXKHJZVXUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H10O2.6C8H9NO/c6*1-11-9(10)7-8-5-3-2-4-6-8;6*1-7(10)9-8-5-3-2-4-6-8/h6*2-6H,7H2,1H3;6*2-6H,1H3,(H,9,10).
What are the key properties of hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)?
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide) has a molecular weight of 1712.06 g/mol, XLogP of 18.28, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide) is sourced from PubChem (CID 174503010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).