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

C52H30N2OS — CID 170092018

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

4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092018) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170092018
• Molecular Formula: C52H30N2OS
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.21
• IUPAC Name: 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)c4sc5ccccc5c4n3)c3c2oc2ccccc23)c1
• InChI: InChI=1S/C52H30N2OS/c1-2-13-32-28-36(25-24-31(32)12-1)48-51-49(42-21-8-10-23-46(42)56-51)54-52(53-48)43-27-26-38(50-47(43)41-20-7-9-22-45(41)55-50)33-15-11-16-34(29-33)44-30-35-14-3-4-17-37(35)39-18-5-6-19-40(39)44/h1-30H
• InChIKey: ZHZRGLBJLCVLAV-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170092018) is 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)c4sc5ccccc5c4n3)c3c2oc2ccccc23)c1.

What is the InChIKey of 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is ZHZRGLBJLCVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-13-32-28-36(25-24-31(32)12-1)48-51-49(42-21-8-10-23-46(42)56-51)54-52(53-48)43-27-26-38(50-47(43)41-20-7-9-22-45(41)55-50)33-15-11-16-34(29-33)44-30-35-14-3-4-17-37(35)39-18-5-6-19-40(39)44/h1-30H.

What are the key properties of 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-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 4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).