2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine

C61H46N2O3 — CID 58604252

IUPAC2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C61H46N2O3/c1-64-56-34-28-50(29-35-56)44-10-4-41(5-11-44)47-16-22-53(23-17-47)59-40-60(54-24-18-48(19-25-54)42-6-12-45(13-7-42)51-30-36-57(65-2)37-31-51)63-61(62-59)55-26-20-49(21-27-55)43-8-14-46(15-9-43)52-32-38-58(66-3)39-33-52/h4-40H,1-3H3
InChIKeyVOJDRRDOAMCCKC-UHFFFAOYSA-N
MW855.05 g/mol
LogP15.51
Rot. Bonds12

About 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine

2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine (PubChem CID 58604252) has the molecular formula C61H46N2O3 and a molecular weight of 855.05 g/mol. Its IUPAC name is 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine
PubChem CID58604252
Molecular FormulaC61H46N2O3
Molecular Weight855.05 g/mol
Exact Mass854.35
IUPAC Name2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C61H46N2O3/c1-64-56-34-28-50(29-35-56)44-10-4-41(5-11-44)47-16-22-53(23-17-47)59-40-60(54-24-18-48(19-25-54)42-6-12-45(13-7-42)51-30-36-57(65-2)37-31-51)63-61(62-59)55-26-20-49(21-27-55)43-8-14-46(15-9-43)52-32-38-58(66-3)39-33-52/h4-40H,1-3H3
InChIKeyVOJDRRDOAMCCKC-UHFFFAOYSA-N
XLogP15.51
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine (CID 58604252) is 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine is COc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)n4)cc3)cc2)cc1.
What is the InChIKey of 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine?
The InChIKey is VOJDRRDOAMCCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2O3/c1-64-56-34-28-50(29-35-56)44-10-4-41(5-11-44)47-16-22-53(23-17-47)59-40-60(54-24-18-48(19-25-54)42-6-12-45(13-7-42)51-30-36-57(65-2)37-31-51)63-61(62-59)55-26-20-49(21-27-55)43-8-14-46(15-9-43)52-32-38-58(66-3)39-33-52/h4-40H,1-3H3.
What are the key properties of 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine?
2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 855.05 g/mol, XLogP of 15.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-[4-(4-methoxyphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 58604252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).