2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine

C52H30N2OS — CID 170091515

IUPAC2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7cc8ccccc8c8ccccc78)c7sc8ccccc8c7n6)c45)cc3)ccc2c1
InChIInChI=1S/C52H30N2OS/c1-2-11-34-28-35(25-24-31(34)10-1)32-20-22-33(23-21-32)36-26-27-41-46(30-36)55-45-18-9-17-43(48(41)45)52-53-49-42-16-7-8-19-47(42)56-51(49)50(54-52)44-29-37-12-3-4-13-38(37)39-14-5-6-15-40(39)44/h1-30H
InChIKeyAWZOUYQVXDWWPF-UHFFFAOYSA-N
MW730.89 g/mol
LogP14.87
Rot. Bonds4

About 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091515) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170091515
Molecular FormulaC52H30N2OS
Molecular Weight730.89 g/mol
Exact Mass730.21
IUPAC Name2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7cc8ccccc8c8ccccc78)c7sc8ccccc8c7n6)c45)cc3)ccc2c1
InChIInChI=1S/C52H30N2OS/c1-2-11-34-28-35(25-24-31(34)10-1)32-20-22-33(23-21-32)36-26-27-41-46(30-36)55-45-18-9-17-43(48(41)45)52-53-49-42-16-7-8-19-47(42)56-51(49)50(54-52)44-29-37-12-3-4-13-38(37)39-14-5-6-15-40(39)44/h1-30H
InChIKeyAWZOUYQVXDWWPF-UHFFFAOYSA-N
XLogP14.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091519
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170091515) is 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3ccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7cc8ccccc8c8ccccc78)c7sc8ccccc8c7n6)c45)cc3)ccc2c1.
What is the InChIKey of 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AWZOUYQVXDWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-11-34-28-35(25-24-31(34)10-1)32-20-22-33(23-21-32)36-26-27-41-46(30-36)55-45-18-9-17-43(48(41)45)52-53-49-42-16-7-8-19-47(42)56-51(49)50(54-52)44-29-37-12-3-4-13-38(37)39-14-5-6-15-40(39)44/h1-30H.
What are the key properties of 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 730.89 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).