4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine

C59H35N3O2 — CID 130261875

IUPAC4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-11-39(12-3-1)53-34-54(62-59(61-53)40-18-16-36(17-19-40)43-13-8-28-60-35-43)46-30-44(41-22-26-55-51(32-41)49-24-20-37-9-4-6-14-47(37)57(49)63-55)29-45(31-46)42-23-27-56-52(33-42)50-25-21-38-10-5-7-15-48(38)58(50)64-56/h1-35H
InChIKeyWBXYQKORRKLUNJ-UHFFFAOYSA-N
MW817.95 g/mol
LogP15.98
Rot. Bonds6

About 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine

4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130261875) has the molecular formula C59H35N3O2 and a molecular weight of 817.95 g/mol. Its IUPAC name is 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130261875
Molecular FormulaC59H35N3O2
Molecular Weight817.95 g/mol
Exact Mass817.27
IUPAC Name4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-11-39(12-3-1)53-34-54(62-59(61-53)40-18-16-36(17-19-40)43-13-8-28-60-35-43)46-30-44(41-22-26-55-51(32-41)49-24-20-37-9-4-6-14-47(37)57(49)63-55)29-45(31-46)42-23-27-56-52(33-42)50-25-21-38-10-5-7-15-48(38)58(50)64-56/h1-35H
InChIKeyWBXYQKORRKLUNJ-UHFFFAOYSA-N
XLogP15.98
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263147
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130261952
4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171585089
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263391
4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262931
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584662
2-[3-([1]benzofuro[2,3-b]quinolin-2-yl)-5-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
CID 121340985
2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168730388
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-naphthalen-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130261906
2-[4-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 155077884

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130261875) is 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is WBXYQKORRKLUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O2/c1-2-11-39(12-3-1)53-34-54(62-59(61-53)40-18-16-36(17-19-40)43-13-8-28-60-35-43)46-30-44(41-22-26-55-51(32-41)49-24-20-37-9-4-6-14-47(37)57(49)63-55)29-45(31-46)42-23-27-56-52(33-42)50-25-21-38-10-5-7-15-48(38)58(50)64-56/h1-35H.
What are the key properties of 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 817.95 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130261875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).