2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine

C48H30N2O — CID 142491327

IUPAC2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C48H30N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)50-48(49-42)40-27-28-45-47(39-21-11-12-22-44(39)51-45)46(40)34-25-23-31(24-26-34)41-29-35-17-7-8-18-36(35)37-19-9-10-20-38(37)41/h1-30H
InChIKeyBGAQBXRILNIDIG-UHFFFAOYSA-N
MW650.78 g/mol
LogP13.02
Rot. Bonds5

About 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine

2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine (PubChem CID 142491327) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
PubChem CID142491327
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC Name2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C48H30N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)50-48(49-42)40-27-28-45-47(39-21-11-12-22-44(39)51-45)46(40)34-25-23-31(24-26-34)41-29-35-17-7-8-18-36(35)37-19-9-10-20-38(37)41/h1-30H
InChIKeyBGAQBXRILNIDIG-UHFFFAOYSA-N
XLogP13.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491098
4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 121460845
2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 163578711
2,4-diphenyl-6-(1-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 142491356
2-naphthalen-2-yl-4-(1-phenanthren-9-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazine
CID 176616811
2-[2-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170246998
2-naphthalen-2-yl-4-(1-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176616808
2-[1-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 142491326
2-naphthalen-2-yl-4-phenyl-6-[1-(6-phenylnaphthalen-2-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 163653922
4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
CID 142491239
2,4-diphenyl-6-[4-[1-(4-phenylphenyl)dibenzofuran-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzothiophen-2-yl)phenyl]-1,3,5-triazine
CID 158043860
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine (CID 142491327) is 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5ccccc5c4c3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is BGAQBXRILNIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)50-48(49-42)40-27-28-45-47(39-21-11-12-22-44(39)51-45)46(40)34-25-23-31(24-26-34)41-29-35-17-7-8-18-36(35)37-19-9-10-20-38(37)41/h1-30H.
What are the key properties of 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine?
2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 650.78 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenanthren-9-ylphenyl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142491327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).