1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole

C49H30N4O — CID 169007903

About 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole (PubChem CID 169007903) has the molecular formula C49H30N4O and a molecular weight of 696.84 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 169007903
• Molecular Formula: C49H30N4O
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.28
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)ccc3c2c1
• InChI: InChI=1S/C49H30N4O/c1-3-14-32(15-4-1)41-29-37(53-43-21-11-9-19-38(43)39-20-10-12-22-44(39)53)30-42-40-26-25-36(28-45(40)54-46(41)42)49-51-47(33-16-5-2-6-17-33)50-48(52-49)35-24-23-31-13-7-8-18-34(31)27-35/h1-30H/i9D,10D,19D,20D,21D,22D
• InChIKey: YRZUZAURRDSVAV-XXCIKANZSA-N
• XLogP: 12.69
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole?

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole (CID 169007903) is 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole.

What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole?

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)ccc3c2c1.

What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole?

The InChIKey is YRZUZAURRDSVAV-XXCIKANZSA-N. The full InChI is InChI=1S/C49H30N4O/c1-3-14-32(15-4-1)41-29-37(53-43-21-11-9-19-38(43)39-20-10-12-22-44(39)53)30-42-40-26-25-36(28-45(40)54-46(41)42)49-51-47(33-16-5-2-6-17-33)50-48(52-49)35-24-23-31-13-7-8-18-34(31)27-35/h1-30H/i9D,10D,19D,20D,21D,22D.

What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole?

1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 696.84 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 169007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).