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

C50H33N5OS — CID 157215906

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

2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157215906) has the molecular formula C50H33N5OS and a molecular weight of 751.92 g/mol. Its IUPAC name is 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 157215906
• Molecular Formula: C50H33N5OS
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.24
• IUPAC Name: 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1CC=CC=C1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc23)n1
• InChI: InChI=1S/C50H33N5OS/c1-30-14-8-9-21-36(30)49-53-48(34-20-12-19-33(28-34)31-15-4-2-5-16-31)54-50(55-49)40-24-13-23-38-37-27-26-35(29-41(37)56-45(38)40)47-51-43(32-17-6-3-7-18-32)46-44(52-47)39-22-10-11-25-42(39)57-46/h2-13,15-30H,14H2,1H3
• InChIKey: ASKKMSGWKLSCIX-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 157215906) is 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1CC=CC=C1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc23)n1.

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

The InChIKey is ASKKMSGWKLSCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5OS/c1-30-14-8-9-21-36(30)49-53-48(34-20-12-19-33(28-34)31-15-4-2-5-16-31)54-50(55-49)40-24-13-23-38-37-27-26-35(29-41(37)56-45(38)40)47-51-43(32-17-6-3-7-18-32)46-44(52-47)39-22-10-11-25-42(39)57-46/h2-13,15-30H,14H2,1H3.

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

2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 751.92 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157215906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).