3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C50H30N6S2 — CID 155050218

About 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155050218) has the molecular formula C50H30N6S2 and a molecular weight of 778.97 g/mol. Its IUPAC name is 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 155050218
• Molecular Formula: C50H30N6S2
• Molecular Weight: 778.97 g/mol
• Exact Mass: 778.20
• IUPAC Name: 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4C4=CC=CC(c6nc(-c7ccccc7)c7sc8ccccc8c7n6)C4S5)n3)cc2)c1
• InChI: InChI=1S/C50H30N6S2/c51-29-30-12-9-17-35(28-30)31-24-26-34(27-25-31)48-54-47(33-15-5-2-6-16-33)55-49(56-48)38-20-11-23-41-42(38)37-19-10-21-39(45(37)58-41)50-52-43(32-13-3-1-4-14-32)46-44(53-50)36-18-7-8-22-40(36)57-46/h1-28,39,45H
• InChIKey: UIMDVBHMDGXZTE-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.97
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155050218) is 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4C4=CC=CC(c6nc(-c7ccccc7)c7sc8ccccc8c7n6)C4S5)n3)cc2)c1.

What is the InChIKey of 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is UIMDVBHMDGXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6S2/c51-29-30-12-9-17-35(28-30)31-24-26-34(27-25-31)48-54-47(33-15-5-2-6-16-33)55-49(56-48)38-20-11-23-41-42(38)37-19-10-21-39(45(37)58-41)50-52-43(32-13-3-1-4-14-32)46-44(53-50)36-18-7-8-22-40(36)57-46/h1-28,39,45H.

What are the key properties of 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 778.97 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155050218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).