1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole

C64H39N5S — CID 90211397

About 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole

1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole (PubChem CID 90211397) has the molecular formula C64H39N5S and a molecular weight of 910.12 g/mol. Its IUPAC name is 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole.

Molecular Properties

• Compound Name: 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole
• PubChem CID: 90211397
• Molecular Formula: C64H39N5S
• Molecular Weight: 910.12 g/mol
• Exact Mass: 909.29
• IUPAC Name: 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8Cc8c-9ccc9c%10ccccc%10n(-c%10ccccc%10)c89)ccc76)cc5c4c3)n2)cc1
• InChI: InChI=1S/C64H39N5S/c1-4-15-39(16-5-1)62-65-63(40-17-6-2-7-18-40)67-64(66-62)42-28-33-59-53(36-42)54-37-44(29-34-60(54)70-59)68-56-25-12-11-22-49(56)52-35-41(27-32-58(52)68)45-23-14-24-46-47-30-31-50-48-21-10-13-26-57(48)69(43-19-8-3-9-20-43)61(50)55(47)38-51(45)46/h1-37H,38H2
• InChIKey: RAOTWVUDRPSUNJ-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.12
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole?

The IUPAC name of 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole (CID 90211397) is 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole.

What is the SMILES notation for 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole?

The canonical SMILES for 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8Cc8c-9ccc9c%10ccccc%10n(-c%10ccccc%10)c89)ccc76)cc5c4c3)n2)cc1.

What is the InChIKey of 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole?

The InChIKey is RAOTWVUDRPSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N5S/c1-4-15-39(16-5-1)62-65-63(40-17-6-2-7-18-40)67-64(66-62)42-28-33-59-53(36-42)54-37-44(29-34-60(54)70-59)68-56-25-12-11-22-49(56)52-35-41(27-32-58(52)68)45-23-14-24-46-47-30-31-50-48-21-10-13-26-57(48)69(43-19-8-3-9-20-43)61(50)55(47)38-51(45)46/h1-37H,38H2.

What are the key properties of 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole?

1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole has a molecular weight of 910.12 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-11-phenyl-12H-indeno[2,1-a]carbazole is sourced from PubChem (CID 90211397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).