1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C54H33N5S — CID 177130535

About 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130535) has the molecular formula C54H33N5S and a molecular weight of 791.00 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130535
• Molecular Formula: C54H33N5S
• Molecular Weight: 791.00 g/mol
• Exact Mass: 790.29
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)c2)nc(-c2ccc3cnccc3c2)n1
• InChI: InChI=1S/C54H33N5S/c1-2-12-34(13-3-1)35-26-27-50-46(32-35)44-20-11-19-41(51(44)60-50)37-14-10-15-38(31-37)52-56-53(39-24-25-40-33-55-29-28-36(40)30-39)58-54(57-52)45-18-6-9-23-49(45)59-47-21-7-4-16-42(47)43-17-5-8-22-48(43)59/h1-33H/i4D,5D,7D,16D,17D,21D,22D
• InChIKey: XLQDBHSPBWPRSU-MVUCQTIXSA-N
• XLogP: 14.22
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130535) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccccc1-c1nc(-c2cccc(-c3cccc4c3sc3ccc(-c5ccccc5)cc34)c2)nc(-c2ccc3cnccc3c2)n1.

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is XLQDBHSPBWPRSU-MVUCQTIXSA-N. The full InChI is InChI=1S/C54H33N5S/c1-2-12-34(13-3-1)35-26-27-50-46(32-35)44-20-11-19-41(51(44)60-50)37-14-10-15-38(31-37)52-56-53(39-24-25-40-33-55-29-28-36(40)30-39)58-54(57-52)45-18-6-9-23-49(45)59-47-21-7-4-16-42(47)43-17-5-8-22-48(43)59/h1-33H/i4D,5D,7D,16D,17D,21D,22D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 791.00 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-isoquinolin-6-yl-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).