bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate

C55H42O9 — CID 146554941

IUPACbis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
SMILESCC(c1ccccc1)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(c3ccccc3)c3ccc(OC(=O)Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C55H42O9/c1-54(39-15-7-3-8-16-39,41-23-31-47(32-24-41)61-51(56)59-45-19-11-5-12-20-45)43-27-35-49(36-28-43)63-53(58)64-50-37-29-44(30-38-50)55(2,40-17-9-4-10-18-40)42-25-33-48(34-26-42)62-52(57)60-46-21-13-6-14-22-46/h3-38H,1-2H3
InChIKeyGGWUTXBGFKCNNQ-UHFFFAOYSA-N
MW846.93 g/mol
LogP13.13
Rot. Bonds12

About bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate

bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate (PubChem CID 146554941) has the molecular formula C55H42O9 and a molecular weight of 846.93 g/mol. Its IUPAC name is bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate.

Molecular Properties

Compound Namebis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
PubChem CID146554941
Molecular FormulaC55H42O9
Molecular Weight846.93 g/mol
Exact Mass846.28
IUPAC Namebis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
SMILESCC(c1ccccc1)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(c3ccccc3)c3ccc(OC(=O)Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C55H42O9/c1-54(39-15-7-3-8-16-39,41-23-31-47(32-24-41)61-51(56)59-45-19-11-5-12-20-45)43-27-35-49(36-28-43)63-53(58)64-50-37-29-44(30-38-50)55(2,40-17-9-4-10-18-40)42-25-33-48(34-26-42)62-52(57)60-46-21-13-6-14-22-46/h3-38H,1-2H3
InChIKeyGGWUTXBGFKCNNQ-UHFFFAOYSA-N
XLogP13.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.93
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
bis[4-(1-methoxy-2-phenylpropan-2-yl)phenyl] carbonate
CID 141468307
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
acetic acid;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] hydrogen carbonate;tungsten
CID 20709048
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
N-[4-[4-[1-[4-(4-acetamidophenoxy)phenyl]-1-phenylethyl]phenoxy]phenyl]acetamide
CID 51064300

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate?
The IUPAC name of bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate (CID 146554941) is bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate.
What is the SMILES notation for bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate?
The canonical SMILES for bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate is CC(c1ccccc1)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(c3ccccc3)c3ccc(OC(=O)Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate?
The InChIKey is GGWUTXBGFKCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42O9/c1-54(39-15-7-3-8-16-39,41-23-31-47(32-24-41)61-51(56)59-45-19-11-5-12-20-45)43-27-35-49(36-28-43)63-53(58)64-50-37-29-44(30-38-50)55(2,40-17-9-4-10-18-40)42-25-33-48(34-26-42)62-52(57)60-46-21-13-6-14-22-46/h3-38H,1-2H3.
What are the key properties of bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate?
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate has a molecular weight of 846.93 g/mol, XLogP of 13.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate is sourced from PubChem (CID 146554941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).