12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C43H28N6S — CID 137162761

About 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 137162761) has the molecular formula C43H28N6S and a molecular weight of 660.81 g/mol. Its IUPAC name is 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 137162761
• Molecular Formula: C43H28N6S
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.21
• IUPAC Name: 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3cnc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)nc3)=N2)cc1
• InChI: InChI=1S/C43H28N6S/c1-3-12-27(13-4-1)29-16-11-17-30(24-29)41-46-40(28-14-5-2-6-15-28)47-42(48-41)31-25-44-43(45-26-31)49-36-20-9-7-18-32(36)34-22-23-35-33-19-8-10-21-37(33)50-39(35)38(34)49/h1-26,41H,(H,46,47,48)
• InChIKey: ZHRNUCDNEJMRLH-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 67.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 137162761) is 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3cnc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)nc3)=N2)cc1.

What is the InChIKey of 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is ZHRNUCDNEJMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6S/c1-3-12-27(13-4-1)29-16-11-17-30(24-29)41-46-40(28-14-5-2-6-15-28)47-42(48-41)31-25-44-43(45-26-31)49-36-20-9-7-18-32(36)34-22-23-35-33-19-8-10-21-37(33)50-39(35)38(34)49/h1-26,41H,(H,46,47,48).

What are the key properties of 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 660.81 g/mol, XLogP of 10.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 137162761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).