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

C59H35N3O2 — CID 130263147

IUPAC2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-12-38(13-3-1)53-34-54(42-15-8-14-39(28-42)43-16-9-27-60-35-43)62-59(61-53)46-30-44(40-21-25-55-51(32-40)49-23-19-36-10-4-6-17-47(36)57(49)63-55)29-45(31-46)41-22-26-56-52(33-41)50-24-20-37-11-5-7-18-48(37)58(50)64-56/h1-35H
InChIKeyKXAAZEDPKABFFL-UHFFFAOYSA-N
MW817.95 g/mol
LogP15.98
Rot. Bonds6

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

2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263147) has the molecular formula C59H35N3O2 and a molecular weight of 817.95 g/mol. Its IUPAC name is 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263147
Molecular FormulaC59H35N3O2
Molecular Weight817.95 g/mol
Exact Mass817.27
IUPAC Name2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-12-38(13-3-1)53-34-54(42-15-8-14-39(28-42)43-16-9-27-60-35-43)62-59(61-53)46-30-44(40-21-25-55-51(32-40)49-23-19-36-10-4-6-17-47(36)57(49)63-55)29-45(31-46)41-22-26-56-52(33-41)50-24-20-37-11-5-7-18-48(37)58(50)64-56/h1-35H
InChIKeyKXAAZEDPKABFFL-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

4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130261875
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-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262931
2-(3-naphtho[1,2-b][1]benzofuran-9-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168730388
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171585089
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-naphthalen-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130261906
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171584057
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 171584662
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583291

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263147) is 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5oc6c7ccccc7ccc6c5c4)cc(-c4ccc5oc6c7ccccc7ccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KXAAZEDPKABFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O2/c1-2-12-38(13-3-1)53-34-54(42-15-8-14-39(28-42)43-16-9-27-60-35-43)62-59(61-53)46-30-44(40-21-25-55-51(32-40)49-23-19-36-10-4-6-17-47(36)57(49)63-55)29-45(31-46)41-22-26-56-52(33-41)50-24-20-37-11-5-7-18-48(37)58(50)64-56/h1-35H.
What are the key properties of 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-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 2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).