4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C63H38N2S — CID 171584076

IUPAC4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4cccc5ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C63H38N2S/c1-2-17-40(18-3-1)62-64-57(38-58(65-62)51-26-15-30-56-61(51)50-24-8-12-29-55(50)63(56)53-27-10-6-21-47(53)48-22-7-11-28-54(48)63)44-35-42(34-43(36-44)46-25-14-19-39-16-4-5-20-45(39)46)41-32-33-60-52(37-41)49-23-9-13-31-59(49)66-60/h1-38H
InChIKeyPMGGLQLGSMENHU-UHFFFAOYSA-N
MW855.08 g/mol
LogP16.68
Rot. Bonds5

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 171584076) has the molecular formula C63H38N2S and a molecular weight of 855.08 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID171584076
Molecular FormulaC63H38N2S
Molecular Weight855.08 g/mol
Exact Mass854.28
IUPAC Name4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4cccc5ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C63H38N2S/c1-2-17-40(18-3-1)62-64-57(38-58(65-62)51-26-15-30-56-61(51)50-24-8-12-29-55(50)63(56)53-27-10-6-21-47(53)48-22-7-11-28-54(48)63)44-35-42(34-43(36-44)46-25-14-19-39-16-4-5-20-45(39)46)41-32-33-60-52(37-41)49-23-9-13-31-59(49)66-60/h1-38H
InChIKeyPMGGLQLGSMENHU-UHFFFAOYSA-N
XLogP16.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 171584688
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795066
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171601845

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 171584076) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4cccc5ccccc45)c3)cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is PMGGLQLGSMENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2S/c1-2-17-40(18-3-1)62-64-57(38-58(65-62)51-26-15-30-56-61(51)50-24-8-12-29-55(50)63(56)53-27-10-6-21-47(53)48-22-7-11-28-54(48)63)44-35-42(34-43(36-44)46-25-14-19-39-16-4-5-20-45(39)46)41-32-33-60-52(37-41)49-23-9-13-31-59(49)66-60/h1-38H.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 855.08 g/mol, XLogP of 16.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 171584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).