12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

C45H27N5S — CID 162424948

About 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole

12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 162424948) has the molecular formula C45H27N5S and a molecular weight of 676.86 g/mol. Its IUPAC name is 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 162424948
• Molecular Formula: C45H27N5S
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.24
• IUPAC Name: 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c([2H])c32)c1[2H]
• InChI: InChI=1S/C45H27N5S/c1-3-13-28(14-4-1)43-46-44(29-23-26-40-36(27-29)33-19-9-12-22-39(33)51-40)48-45(47-43)50-38-21-11-8-18-32(38)35-25-24-34-31-17-7-10-20-37(31)49(41(34)42(35)50)30-15-5-2-6-16-30/h1-27H/i9D,12D,19D,22D,23D,26D,27D
• InChIKey: ODDFUYBHICVAOI-WQWZGXFLSA-N
• XLogP: 11.77
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole (CID 162424948) is 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c([2H])c32)c1[2H].

What is the InChIKey of 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is ODDFUYBHICVAOI-WQWZGXFLSA-N. The full InChI is InChI=1S/C45H27N5S/c1-3-13-28(14-4-1)43-46-44(29-23-26-40-36(27-29)33-19-9-12-22-39(33)51-40)48-45(47-43)50-38-21-11-8-18-32(38)35-25-24-34-31-17-7-10-20-37(31)49(41(34)42(35)50)30-15-5-2-6-16-30/h1-27H/i9D,12D,19D,22D,23D,26D,27D.

What are the key properties of 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole?

12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 676.86 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 162424948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).