1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene

C60H42O9 — CID 167430627

IUPAC1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
SMILESc1ccc(Oc2ccc(Oc3ccc(Oc4cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C60H42O9/c1-4-10-43(11-5-1)61-46-16-22-49(23-17-46)64-52-28-34-55(35-29-52)67-58-40-59(68-56-36-30-53(31-37-56)65-50-24-18-47(19-25-50)62-44-12-6-2-7-13-44)42-60(41-58)69-57-38-32-54(33-39-57)66-51-26-20-48(21-27-51)63-45-14-8-3-9-15-45/h1-42H
InChIKeyRLLHLFMPJNQWDT-UHFFFAOYSA-N
MW906.99 g/mol
LogP17.82
Rot. Bonds18

About 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene

1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene (PubChem CID 167430627) has the molecular formula C60H42O9 and a molecular weight of 906.99 g/mol. Its IUPAC name is 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
PubChem CID167430627
Molecular FormulaC60H42O9
Molecular Weight906.99 g/mol
Exact Mass906.28
IUPAC Name1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
SMILESc1ccc(Oc2ccc(Oc3ccc(Oc4cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C60H42O9/c1-4-10-43(11-5-1)61-46-16-22-49(23-17-46)64-52-28-34-55(35-29-52)67-58-40-59(68-56-36-30-53(31-37-56)65-50-24-18-47(19-25-50)62-44-12-6-2-7-13-44)42-60(41-58)69-57-38-32-54(33-39-57)66-51-26-20-48(21-27-51)63-45-14-8-3-9-15-45/h1-42H
InChIKeyRLLHLFMPJNQWDT-UHFFFAOYSA-N
XLogP17.82
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.99
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-aminophenoxy)-5-phenoxyaniline
CID 686776
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium;hydride;phenoxybenzene
CID 173391576
1,3-difluoro-5-phenoxybenzene
CID 13455928
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
3,5-diphenoxy-N,N-diphenylaniline
CID 158962448
oxophosphanium;phenoxybenzene
CID 161329594
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-phenoxyaniline
CID 158390066
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene?
The IUPAC name of 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene (CID 167430627) is 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene.
What is the SMILES notation for 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene?
The canonical SMILES for 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene is c1ccc(Oc2ccc(Oc3ccc(Oc4cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)cc(Oc5ccc(Oc6ccc(Oc7ccccc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene?
The InChIKey is RLLHLFMPJNQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42O9/c1-4-10-43(11-5-1)61-46-16-22-49(23-17-46)64-52-28-34-55(35-29-52)67-58-40-59(68-56-36-30-53(31-37-56)65-50-24-18-47(19-25-50)62-44-12-6-2-7-13-44)42-60(41-58)69-57-38-32-54(33-39-57)66-51-26-20-48(21-27-51)63-45-14-8-3-9-15-45/h1-42H.
What are the key properties of 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene?
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene has a molecular weight of 906.99 g/mol, XLogP of 17.82, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene is sourced from PubChem (CID 167430627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).