4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine

C48H30N2O — CID 171583610

IUPAC4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3c4ccc4c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)45-30-44(33-16-6-2-7-17-33)49-48(50-45)34-18-8-3-9-19-34)39-21-12-22-41-43-26-25-40-38-20-11-10-15-32(38)23-24-42(40)47(43)51-46(39)41/h1-30H
InChIKeyYYQHCZFFRQPBOP-UHFFFAOYSA-N
MW650.78 g/mol
LogP13.02
Rot. Bonds5

About 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine

4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine (PubChem CID 171583610) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine
PubChem CID171583610
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC Name4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3c4ccc4c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)45-30-44(33-16-6-2-7-17-33)49-48(50-45)34-18-8-3-9-19-34)39-21-12-22-41-43-26-25-40-38-20-11-10-15-32(38)23-24-42(40)47(43)51-46(39)41/h1-30H
InChIKeyYYQHCZFFRQPBOP-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

4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142294020
2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 59147414
4-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-4-yl)-5-phenylphenyl]-2,6-diphenylpyrimidine
CID 171583909
2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]pyrimidine
CID 164834780
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583085
2,4-bis(3-dibenzofuran-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585319
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 171585514
2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
CID 166953199
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583506
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine
CID 171582841
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613908
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171584288

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine (CID 171583610) is 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3c4ccc4c5ccccc5ccc43)c2)cc1.
What is the InChIKey of 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine?
The InChIKey is YYQHCZFFRQPBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)45-30-44(33-16-6-2-7-17-33)49-48(50-45)34-18-8-3-9-19-34)39-21-12-22-41-43-26-25-40-38-20-11-10-15-32(38)23-24-42(40)47(43)51-46(39)41/h1-30H.
What are the key properties of 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine?
4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-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 4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 171583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).