12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole

C51H30N4S2 — CID 156574802

About 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 156574802) has the molecular formula C51H30N4S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 156574802
• Molecular Formula: C51H30N4S2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.19
• IUPAC Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)c4sc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4S2/c1-4-15-31(16-5-1)34-27-30-40(51-53-49(32-17-6-2-7-18-32)52-50(54-51)33-19-8-3-9-20-33)44-39-23-14-25-42(46(39)57-47(34)44)55-41-24-12-10-21-35(41)37-28-29-38-36-22-11-13-26-43(36)56-48(38)45(37)55/h1-30H
• InChIKey: LNFKGTQRGZEGEZ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 156574802) is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)c4sc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)n2)cc1.

What is the InChIKey of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is LNFKGTQRGZEGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S2/c1-4-15-31(16-5-1)34-27-30-40(51-53-49(32-17-6-2-7-18-32)52-50(54-51)33-19-8-3-9-20-33)44-39-23-14-25-42(46(39)57-47(34)44)55-41-24-12-10-21-35(41)37-28-29-38-36-22-11-13-26-43(36)56-48(38)45(37)55/h1-30H.

What are the key properties of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 762.96 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 156574802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).