2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine

C50H32N2O — CID 142490992

IUPAC2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine
SMILESC1=CC2=C3C(=CC=C4C=CC(c5ccc(-c6ccc7c(oc8ccccc87)c6-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N2O/c1-3-10-33(11-4-1)43-30-44(34-12-5-2-6-13-34)52-50(51-43)48-39(28-29-42-40-16-7-8-17-45(40)53-49(42)48)32-20-18-31(19-21-32)38-26-24-37-23-22-35-14-9-15-36-25-27-41(38)47(37)46(35)36/h1-13,15-30,47H,14H2
InChIKeyBVFBWXLJMJAKFZ-UHFFFAOYSA-N
MW676.82 g/mol
LogP12.68
Rot. Bonds5

About 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine

2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine (PubChem CID 142490992) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine
PubChem CID142490992
Molecular FormulaC50H32N2O
Molecular Weight676.82 g/mol
Exact Mass676.25
IUPAC Name2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine
SMILESC1=CC2=C3C(=CC=C4C=CC(c5ccc(-c6ccc7c(oc8ccccc87)c6-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N2O/c1-3-10-33(11-4-1)43-30-44(34-12-5-2-6-13-34)52-50(51-43)48-39(28-29-42-40-16-7-8-17-45(40)53-49(42)48)32-20-18-31(19-21-32)38-26-24-37-23-22-35-14-9-15-36-25-27-41(38)47(37)46(35)36/h1-13,15-30,47H,14H2
InChIKeyBVFBWXLJMJAKFZ-UHFFFAOYSA-N
XLogP12.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-phenanthren-9-ylphenyl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
CID 142491239
1-[4-(6,10b-dihydropyren-1-yl)-6,7-bis(3,4-diphenylphenyl)-5,8-dimethyl-2,3-dinaphthalen-2-ylcyclopenta[a]inden-1-yl]pyrene
CID 123446400
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
4,6-di(dibenzofuran-4-yl)-2-[2-phenyl-6-(4-phenylphenyl)phenyl]pyrimidine
CID 167349519
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]benzonitrile
CID 139381584
2-[3-[4-(4-isocyanophenyl)phenyl]dibenzofuran-4-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 153420258
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
12-[4-(8,10b-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 118375907
5-[4-[4-(4,10c-dihydropyren-1-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 155019007
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine (CID 142490992) is 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine is C1=CC2=C3C(=CC=C4C=CC(c5ccc(-c6ccc7c(oc8ccccc87)c6-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)=C(C=C2)C43)C1.
What is the InChIKey of 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine?
The InChIKey is BVFBWXLJMJAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-3-10-33(11-4-1)43-30-44(34-12-5-2-6-13-34)52-50(51-43)48-39(28-29-42-40-16-7-8-17-45(40)53-49(42)48)32-20-18-31(19-21-32)38-26-24-37-23-22-35-14-9-15-36-25-27-41(38)47(37)46(35)36/h1-13,15-30,47H,14H2.
What are the key properties of 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine?
2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine has a molecular weight of 676.82 g/mol, XLogP of 12.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6,10b-dihydropyren-1-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142490992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).