5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C54H33N5S — CID 162363112

About 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 162363112) has the molecular formula C54H33N5S and a molecular weight of 783.96 g/mol. Its IUPAC name is 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 162363112
• Molecular Formula: C54H33N5S
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.25
• IUPAC Name: 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccc7c(c6)sc6ccc#cc67)nc(-n6c7ccccc7c7ccccc76)n5)c4)c3cc21
• InChI: InChI=1S/C54H33N5S/c1-54(2)43-21-8-3-16-35(43)41-30-42-38-19-6-9-22-45(38)58(48(42)31-44(41)54)34-15-13-14-32(28-34)51-55-52(33-26-27-40-39-20-7-12-25-49(39)60-50(40)29-33)57-53(56-51)59-46-23-10-4-17-36(46)37-18-5-11-24-47(37)59/h3-6,8-19,21-31H,1-2H3
• InChIKey: DHWMLBZUVIBTMG-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 162363112) is 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccc7c(c6)sc6ccc#cc67)nc(-n6c7ccccc7c7ccccc76)n5)c4)c3cc21.

What is the InChIKey of 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is DHWMLBZUVIBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5S/c1-54(2)43-21-8-3-16-35(43)41-30-42-38-19-6-9-22-45(38)58(48(42)31-44(41)54)34-15-13-14-32(28-34)51-55-52(33-26-27-40-39-20-7-12-25-49(39)60-50(40)29-33)57-53(56-51)59-46-23-10-4-17-36(46)37-18-5-11-24-47(37)59/h3-6,8-19,21-31H,1-2H3.

What are the key properties of 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 783.96 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-carbazol-9-yl-6-(8,9-didehydrodibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 162363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).