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

C59H35N3O2 — CID 130263153

IUPAC4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-11-36(12-3-1)53-34-54(62-59(61-53)48-19-9-8-18-47(48)43-17-10-24-60-35-43)46-26-44(41-20-22-55-49(30-41)51-28-37-13-4-6-15-39(37)32-57(51)63-55)25-45(27-46)42-21-23-56-50(31-42)52-29-38-14-5-7-16-40(38)33-58(52)64-56/h1-35H
InChIKeyKDSXMDBTZSESMF-UHFFFAOYSA-N
MW817.95 g/mol
LogP15.98
Rot. Bonds6

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

4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263153) has the molecular formula C59H35N3O2 and a molecular weight of 817.95 g/mol. Its IUPAC name is 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263153
Molecular FormulaC59H35N3O2
Molecular Weight817.95 g/mol
Exact Mass817.27
IUPAC Name4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3)nc(-c3ccccc3-c3cccnc3)n2)cc1
InChIInChI=1S/C59H35N3O2/c1-2-11-36(12-3-1)53-34-54(62-59(61-53)48-19-9-8-18-47(48)43-17-10-24-60-35-43)46-26-44(41-20-22-55-49(30-41)51-28-37-13-4-6-15-39(37)32-57(51)63-55)25-45(27-46)42-21-23-56-50(31-42)52-29-38-14-5-7-16-40(38)33-58(52)64-56/h1-35H
InChIKeyKDSXMDBTZSESMF-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-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 171583291
4-(4-dibenzofuran-2-ylphenyl)-6-(4-phenylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262345
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262159
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(2-methylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262706
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 171585089
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130261952
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-naphthalen-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130261906
2-(4-naphtho[2,3-b][1]benzofuran-2-ylnaphthalen-1-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 174246012
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
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
4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262931
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130261875

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine (CID 130263153) is 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc(-c4ccc5oc6cc7ccccc7cc6c5c4)c3)nc(-c3ccccc3-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KDSXMDBTZSESMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O2/c1-2-11-36(12-3-1)53-34-54(62-59(61-53)48-19-9-8-18-47(48)43-17-10-24-60-35-43)46-26-44(41-20-22-55-49(30-41)51-28-37-13-4-6-15-39(37)32-57(51)63-55)25-45(27-46)42-21-23-56-50(31-42)52-29-38-14-5-7-16-40(38)33-58(52)64-56/h1-35H.
What are the key properties of 4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine?
4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-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[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).