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

C48H30N2O — CID 171583909

IUPAC4-[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
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccc6c7ccccc7ccc6c5c34)c2)cc1
InChIInChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)43-30-42(33-16-6-2-7-17-33)49-48(50-43)34-18-8-3-9-19-34)39-21-12-22-44-46(39)47-41-24-23-32-15-10-11-20-38(32)40(41)25-26-45(47)51-44/h1-30H
InChIKeyWFCARKLMFBLOGG-UHFFFAOYSA-N
MW650.78 g/mol
LogP13.02
Rot. Bonds5

About 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

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 (PubChem CID 171583909) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171583909
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC Name4-[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
SMILESc1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccc6c7ccccc7ccc6c5c34)c2)cc1
InChIInChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)43-30-42(33-16-6-2-7-17-33)49-48(50-43)34-18-8-3-9-19-34)39-21-12-22-44-46(39)47-41-24-23-32-15-10-11-20-38(32)40(41)25-26-45(47)51-44/h1-30H
InChIKeyWFCARKLMFBLOGG-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'}

Analyze 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 with MolForge

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Related Compounds

4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171583095
4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine
CID 171583610
4-(3-dibenzofuran-1-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584041
4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
CID 142515691
4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583028
4-(3-dibenzofuran-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583274
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-naphthalen-1-yl-2-(3-phenylphenyl)pyrimidine
CID 171585490
4-[3-dibenzofuran-1-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171583574
2,4-diphenyl-6-[3-phenyl-5-(2-phenylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]pyrimidine
CID 171583153
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583329
4-(3-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 139304966
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171584875

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc4oc5ccc6c7ccccc7ccc6c5c34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is WFCARKLMFBLOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-4-13-31(14-5-1)35-27-36(29-37(28-35)43-30-42(33-16-6-2-7-17-33)49-48(50-43)34-18-8-3-9-19-34)39-21-12-22-44-46(39)47-41-24-23-32-15-10-11-20-38(32)40(41)25-26-45(47)51-44/h1-30H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 171583909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).