12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C50H31N5S — CID 156554624

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

12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 156554624) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 156554624
• Molecular Formula: C50H31N5S
• Molecular Weight: 733.90 g/mol
• Exact Mass: 733.23
• IUPAC Name: 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)n4)cc3)c2)cc1
• InChI: InChI=1S/C50H31N5S/c1-4-14-32(15-5-1)37-30-42(33-16-6-2-7-17-33)51-43(31-37)34-24-26-36(27-25-34)49-52-48(35-18-8-3-9-19-35)53-50(54-49)55-44-22-12-10-20-38(44)40-28-29-41-39-21-11-13-23-45(39)56-47(41)46(40)55/h1-31H
• InChIKey: LLAGHLYJMYHFJO-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.90
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 156554624) is 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)n4)cc3)c2)cc1.

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

The InChIKey is LLAGHLYJMYHFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-4-14-32(15-5-1)37-30-42(33-16-6-2-7-17-33)51-43(31-37)34-24-26-36(27-25-34)49-52-48(35-18-8-3-9-19-35)53-50(54-49)55-44-22-12-10-20-38(44)40-28-29-41-39-21-11-13-23-45(39)56-47(41)46(40)55/h1-31H.

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

12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 733.90 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 156554624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).