bis[4-(4-dodecylphenyl)phenyl] carbonate

C49H66O3 — CID 141076515

IUPACbis[4-(4-dodecylphenyl)phenyl] carbonate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-43(30-26-41)45-33-37-47(38-34-45)51-49(50)52-48-39-35-46(36-40-48)44-31-27-42(28-32-44)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyOJQYOESDXPYHAL-UHFFFAOYSA-N
MW703.06 g/mol
LogP15.53
Rot. Bonds26

About bis[4-(4-dodecylphenyl)phenyl] carbonate

bis[4-(4-dodecylphenyl)phenyl] carbonate (PubChem CID 141076515) has the molecular formula C49H66O3 and a molecular weight of 703.06 g/mol. Its IUPAC name is bis[4-(4-dodecylphenyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[4-(4-dodecylphenyl)phenyl] carbonate
PubChem CID141076515
Molecular FormulaC49H66O3
Molecular Weight703.06 g/mol
Exact Mass702.50
IUPAC Namebis[4-(4-dodecylphenyl)phenyl] carbonate
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-43(30-26-41)45-33-37-47(38-34-45)51-49(50)52-48-39-35-46(36-40-48)44-31-27-42(28-32-44)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyOJQYOESDXPYHAL-UHFFFAOYSA-N
XLogP15.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.06
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
butyl (4-decylphenyl) carbonate
CID 118690266
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
(4-decylphenyl) heptyl carbonate
CID 118690290
ethyl (4-pentylphenyl) carbonate
CID 118690159
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-dodecylphenyl)phenyl] carbonate?
The IUPAC name of bis[4-(4-dodecylphenyl)phenyl] carbonate (CID 141076515) is bis[4-(4-dodecylphenyl)phenyl] carbonate.
What is the SMILES notation for bis[4-(4-dodecylphenyl)phenyl] carbonate?
The canonical SMILES for bis[4-(4-dodecylphenyl)phenyl] carbonate is CCCCCCCCCCCCc1ccc(-c2ccc(OC(=O)Oc3ccc(-c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-(4-dodecylphenyl)phenyl] carbonate?
The InChIKey is OJQYOESDXPYHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-43(30-26-41)45-33-37-47(38-34-45)51-49(50)52-48-39-35-46(36-40-48)44-31-27-42(28-32-44)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3.
What are the key properties of bis[4-(4-dodecylphenyl)phenyl] carbonate?
bis[4-(4-dodecylphenyl)phenyl] carbonate has a molecular weight of 703.06 g/mol, XLogP of 15.53, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-dodecylphenyl)phenyl] carbonate is sourced from PubChem (CID 141076515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).