9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

C57H35N5 — CID 176765538

About 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole

9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (PubChem CID 176765538) has the molecular formula C57H35N5 and a molecular weight of 803.02 g/mol. Its IUPAC name is 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• PubChem CID: 176765538
• Molecular Formula: C57H35N5
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.37
• IUPAC Name: 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c(-n4c5ccccc5c5ccccc54)ccc4c3-c3ccccc3-c3ccccc3-c3ccccc3-4)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5/c1-2-18-36(19-3-1)55-58-56(60-57(59-55)62-50-32-16-12-27-44(50)45-28-13-17-33-51(45)62)54-52(61-48-30-14-10-25-42(48)43-26-11-15-31-49(43)61)35-34-47-41-24-7-6-22-39(41)37-20-4-5-21-38(37)40-23-8-9-29-46(40)53(47)54/h1-35H/b39-37-,40-38-,47-41-,53-46+/i1D,2D,3D,12D,13D,16D,17D,18D,19D,27D,28D,32D,33D
• InChIKey: PAINGDKHKMQJNC-FJQOEUPASA-N
• XLogP: 14.38
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The IUPAC name of 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole (CID 176765538) is 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole.

What is the SMILES notation for 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The canonical SMILES for 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c(-n4c5ccccc5c5ccccc54)ccc4c3-c3ccccc3-c3ccccc3-c3ccccc3-4)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

The InChIKey is PAINGDKHKMQJNC-FJQOEUPASA-N. The full InChI is InChI=1S/C57H35N5/c1-2-18-36(19-3-1)55-58-56(60-57(59-55)62-50-32-16-12-27-44(50)45-28-13-17-33-51(45)62)54-52(61-48-30-14-10-25-42(48)43-26-11-15-31-49(43)61)35-34-47-41-24-7-6-22-39(41)37-20-4-5-21-38(37)40-23-8-9-29-46(40)53(47)54/h1-35H/b39-37-,40-38-,47-41-,53-46+/i1D,2D,3D,12D,13D,16D,17D,18D,19D,27D,28D,32D,33D.

What are the key properties of 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole?

9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole has a molecular weight of 803.02 g/mol, XLogP of 14.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole is sourced from PubChem (CID 176765538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).