4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C49H31N5OS — CID 159062413

About 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159062413) has the molecular formula C49H31N5OS and a molecular weight of 737.89 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159062413
• Molecular Formula: C49H31N5OS
• Molecular Weight: 737.89 g/mol
• Exact Mass: 737.22
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=CCCC(c2nc(-c3cccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)c3)nc3c2sc2ccccc23)=C1
• InChI: InChI=1S/C49H31N5OS/c1-4-14-30(15-5-1)42-45-43(38-22-10-11-25-41(38)56-45)51-48(50-42)34-21-12-20-33(28-34)36-23-13-24-37-39-29-35(26-27-40(39)55-44(36)37)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-4,6-14,16-29H,5,15H2
• InChIKey: OHVMLJJXGTVIES-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.89
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 159062413) is 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is C1=CCCC(c2nc(-c3cccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)c3)nc3c2sc2ccccc23)=C1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is OHVMLJJXGTVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-4-14-30(15-5-1)42-45-43(38-22-10-11-25-41(38)56-45)51-48(50-42)34-21-12-20-33(28-34)36-23-13-24-37-39-29-35(26-27-40(39)55-44(36)37)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-4,6-14,16-29H,5,15H2.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 737.89 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159062413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).