bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate

C51H38O3 — CID 141423596

IUPACbis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate
SMILESO=C(Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1)Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C51H38O3/c52-51(53-45-31-27-41(28-32-45)49-43(35-37-15-5-1-6-16-37)23-13-25-47(49)39-19-9-3-10-20-39)54-46-33-29-42(30-34-46)50-44(36-38-17-7-2-8-18-38)24-14-26-48(50)40-21-11-4-12-22-40/h1-34H,35-36H2
InChIKeyXZGHDUVBPDYFOS-UHFFFAOYSA-N
MW698.86 g/mol
LogP13.11
Rot. Bonds10

About bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate

bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate (PubChem CID 141423596) has the molecular formula C51H38O3 and a molecular weight of 698.86 g/mol. Its IUPAC name is bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate
PubChem CID141423596
Molecular FormulaC51H38O3
Molecular Weight698.86 g/mol
Exact Mass698.28
IUPAC Namebis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate
SMILESO=C(Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1)Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C51H38O3/c52-51(53-45-31-27-41(28-32-45)49-43(35-37-15-5-1-6-16-37)23-13-25-47(49)39-19-9-3-10-20-39)54-46-33-29-42(30-34-46)50-44(36-38-17-7-2-8-18-38)24-14-26-48(50)40-21-11-4-12-22-40/h1-34H,35-36H2
InChIKeyXZGHDUVBPDYFOS-UHFFFAOYSA-N
XLogP13.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
(2-benzyl-6-phenylphenyl) but-2-ynyl carbonate
CID 121311454
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
1-benzyl-3-phenyl-2-phenylmethoxybenzene
CID 58238649
(2-benzyl-6-phenylphenyl) dihydrogen phosphate
CID 141022592
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
CID 175006580
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(4-hydroxyphenyl)phenyl] phenyl carbonate
CID 146436469
1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
CID 159427852
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
CID 67797806
bis[3-[[4-(2-fluorophenyl)phenyl]methyl]-2-pyridinyl] carbonate
CID 90425883

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate?
The IUPAC name of bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate (CID 141423596) is bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate.
What is the SMILES notation for bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate?
The canonical SMILES for bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate is O=C(Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1)Oc1ccc(-c2c(Cc3ccccc3)cccc2-c2ccccc2)cc1.
What is the InChIKey of bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate?
The InChIKey is XZGHDUVBPDYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38O3/c52-51(53-45-31-27-41(28-32-45)49-43(35-37-15-5-1-6-16-37)23-13-25-47(49)39-19-9-3-10-20-39)54-46-33-29-42(30-34-46)50-44(36-38-17-7-2-8-18-38)24-14-26-48(50)40-21-11-4-12-22-40/h1-34H,35-36H2.
What are the key properties of bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate?
bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate has a molecular weight of 698.86 g/mol, XLogP of 13.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-benzyl-6-phenylphenyl)phenyl] carbonate is sourced from PubChem (CID 141423596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).