2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine

C51H31N3O2 — CID 155077740

IUPAC2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3ccc(-c4ccc(-c5cccc6c5oc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3O2/c1-2-10-34(11-3-1)44-31-45(37-13-8-12-36(30-37)32-26-28-52-29-27-32)54-51(53-44)35-22-20-33(21-23-35)38-24-25-40(48-43-15-5-7-19-47(43)56-50(38)48)42-17-9-16-41-39-14-4-6-18-46(39)55-49(41)42/h1-31H
InChIKeyHSMZCCOETGDJDD-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.67
Rot. Bonds6

About 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine

2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 155077740) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
PubChem CID155077740
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3ccc(-c4ccc(-c5cccc6c5oc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3O2/c1-2-10-34(11-3-1)44-31-45(37-13-8-12-36(30-37)32-26-28-52-29-27-32)54-51(53-44)35-22-20-33(21-23-35)38-24-25-40(48-43-15-5-7-19-47(43)56-50(38)48)42-17-9-16-41-39-14-4-6-18-46(39)55-49(41)42/h1-31H
InChIKeyHSMZCCOETGDJDD-UHFFFAOYSA-N
XLogP13.67
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078777
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078280
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078890
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 161381922
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130
4-(1-dibenzofuran-1-yldibenzofuran-4-yl)-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078891
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155079316
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078365
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 155077744
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine (CID 155077740) is 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4ccncc4)c3)nc(-c3ccc(-c4ccc(-c5cccc6c5oc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is HSMZCCOETGDJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-2-10-34(11-3-1)44-31-45(37-13-8-12-36(30-37)32-26-28-52-29-27-32)54-51(53-44)35-22-20-33(21-23-35)38-24-25-40(48-43-15-5-7-19-47(43)56-50(38)48)42-17-9-16-41-39-14-4-6-18-46(39)55-49(41)42/h1-31H.
What are the key properties of 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine?
2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 717.83 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 155077740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).