7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole

C57H35N5O — CID 171591632

About 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole

7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 171591632) has the molecular formula C57H35N5O and a molecular weight of 841.15 g/mol. Its IUPAC name is 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 171591632
• Molecular Formula: C57H35N5O
• Molecular Weight: 841.15 g/mol
• Exact Mass: 840.50
• IUPAC Name: 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c(c([2H])c([2H])c6c7c([2H])c([2H])c([2H])c(-n8c9c([2H])c([2H])c([2H])c([2H])c9c9c([2H])c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])c([2H])c([2H])c98)c7n(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c56)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5O/c1-5-17-36(18-6-1)39-31-34-48-46(35-39)41-25-13-14-28-47(41)62(48)49-29-15-26-42-43-32-33-44-51-45(27-16-30-50(51)63-54(44)53(43)61(52(42)49)40-23-11-4-12-24-40)57-59-55(37-19-7-2-8-20-37)58-56(60-57)38-21-9-3-10-22-38/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: NRAFHEQCIPYLBH-HNLFIKSUSA-N
• XLogP: 14.63
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.15
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole (CID 171591632) is 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4oc5c(c([2H])c([2H])c6c7c([2H])c([2H])c([2H])c(-n8c9c([2H])c([2H])c([2H])c([2H])c9c9c([2H])c(-c%10c([2H])c([2H])c([2H])c([2H])c%10[2H])c([2H])c([2H])c98)c7n(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c56)c34)n2)c([2H])c1[2H].

What is the InChIKey of 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole?

The InChIKey is NRAFHEQCIPYLBH-HNLFIKSUSA-N. The full InChI is InChI=1S/C57H35N5O/c1-5-17-36(18-6-1)39-31-34-48-46(35-39)41-25-13-14-28-47(41)62(48)49-29-15-26-42-43-32-33-44-51-45(27-16-30-50(51)63-54(44)53(43)61(52(42)49)40-23-11-4-12-24-40)57-59-55(37-19-7-2-8-20-37)58-56(60-57)38-21-9-3-10-22-38/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D.

What are the key properties of 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole?

7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 841.15 g/mol, XLogP of 14.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 171591632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).