1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole

C45H27N5S — CID 164847505

About 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole

1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole (PubChem CID 164847505) has the molecular formula C45H27N5S and a molecular weight of 677.86 g/mol. Its IUPAC name is 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 164847505
• Molecular Formula: C45H27N5S
• Molecular Weight: 677.86 g/mol
• Exact Mass: 677.25
• IUPAC Name: 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c1n2-c1ccccc1
• InChI: InChI=1S/C45H27N5S/c1-3-14-28(15-4-1)43-46-44(36-22-13-21-35-32-20-9-12-25-39(32)51-42(35)36)48-45(47-43)50-38-24-11-8-19-31(38)34-27-26-33-30-18-7-10-23-37(30)49(40(33)41(34)50)29-16-5-2-6-17-29/h1-27H/i7D,8D,18D,19D,23D,24D,26D,27D
• InChIKey: WPXLIDGPIRJKRM-NIIGASQUSA-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	677.86
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole (CID 164847505) is 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c1n2-c1ccccc1.

What is the InChIKey of 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole?

The InChIKey is WPXLIDGPIRJKRM-NIIGASQUSA-N. The full InChI is InChI=1S/C45H27N5S/c1-3-14-28(15-4-1)43-46-44(36-22-13-21-35-32-20-9-12-25-39(32)51-42(35)36)48-45(47-43)50-38-24-11-8-19-31(38)34-27-26-33-30-18-7-10-23-37(30)49(40(33)41(34)50)29-16-5-2-6-17-29/h1-27H/i7D,8D,18D,19D,23D,24D,26D,27D.

What are the key properties of 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole?

1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole has a molecular weight of 677.86 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 1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 164847505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).