2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H28N2OS — CID 170092017

IUPAC2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4oc5ccccc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-12-31(13-3-1)44-47-45(38-19-9-11-21-42(38)52-47)50-48(49-44)39-27-26-34(46-43(39)37-18-8-10-20-41(37)51-46)29-22-24-30(25-23-29)40-28-32-14-4-5-15-33(32)35-16-6-7-17-36(35)40/h1-28H
InChIKeyVEIRACOWRKMRPC-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.72
Rot. Bonds4

About 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092017) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092017
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4oc5ccccc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-12-31(13-3-1)44-47-45(38-19-9-11-21-42(38)52-47)50-48(49-44)39-27-26-34(46-43(39)37-18-8-10-20-41(37)51-46)29-22-24-30(25-23-29)40-28-32-14-4-5-15-33(32)35-16-6-7-17-36(35)40/h1-28H
InChIKeyVEIRACOWRKMRPC-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]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-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092018
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092362
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164707897
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048819

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 170092017) is 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4oc5ccccc5c34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VEIRACOWRKMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-2-12-31(13-3-1)44-47-45(38-19-9-11-21-42(38)52-47)50-48(49-44)39-27-26-34(46-43(39)37-18-8-10-20-41(37)51-46)29-22-24-30(25-23-29)40-28-32-14-4-5-15-33(32)35-16-6-7-17-36(35)40/h1-28H.
What are the key properties of 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 680.83 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).