1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole

C51H31N5O — CID 168770617

About 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole

1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 168770617) has the molecular formula C51H31N5O and a molecular weight of 735.88 g/mol. Its IUPAC name is 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 168770617
• Molecular Formula: C51H31N5O
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.29
• IUPAC Name: 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1)c1c([2H])c([2H])c3c4cc([2H])cc([2H])c4n(-c4cccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c45)c3c1n2-c1ccccc1
• InChI: InChI=1S/C51H31N5O/c1-4-16-32(17-5-1)49-52-50(33-18-6-2-7-19-33)54-51(53-49)39-24-14-28-43-45(39)46-42(27-15-29-44(46)57-43)56-41-26-13-11-23-36(41)38-31-30-37-35-22-10-12-25-40(35)55(47(37)48(38)56)34-20-8-3-9-21-34/h1-31H/i10D,11D,25D,26D,30D,31D
• InChIKey: IRKNLZCZOAHVQO-IURWKDICSA-N
• XLogP: 12.97
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole (CID 168770617) is 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole is [2H]c1cc([2H])c2c(c1)c1c([2H])c([2H])c3c4cc([2H])cc([2H])c4n(-c4cccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c45)c3c1n2-c1ccccc1.

What is the InChIKey of 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is IRKNLZCZOAHVQO-IURWKDICSA-N. The full InChI is InChI=1S/C51H31N5O/c1-4-16-32(17-5-1)49-52-50(33-18-6-2-7-19-33)54-51(53-49)39-24-14-28-43-45(39)46-42(27-15-29-44(46)57-43)56-41-26-13-11-23-36(41)38-31-30-37-35-22-10-12-25-40(35)55(47(37)48(38)56)34-20-8-3-9-21-34/h1-31H/i10D,11D,25D,26D,30D,31D.

What are the key properties of 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole?

1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 735.88 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5,6,8,10-hexadeuterio-12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 168770617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).