1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole

C57H35N5S — CID 177267836

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 177267836) has the molecular formula C57H35N5S and a molecular weight of 842.13 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177267836
• Molecular Formula: C57H35N5S
• Molecular Weight: 842.13 g/mol
• Exact Mass: 841.39
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccc(-c6cccc(-c7cccc8sc9ccccc9c78)c6)cc5)nc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)n4)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-2-14-36(15-3-1)40-32-33-46-45-20-6-10-25-50(45)62(51(46)35-40)57-59-55(58-56(60-57)61-48-23-8-4-18-43(48)44-19-5-9-24-49(44)61)38-30-28-37(29-31-38)39-16-12-17-41(34-39)42-22-13-27-53-54(42)47-21-7-11-26-52(47)63-53/h1-35H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,14D,15D,18D,19D,20D,23D,24D,25D,32D,33D,35D
• InChIKey: UNGIUOQHUCNEBE-XCPBPEFCSA-N
• XLogP: 15.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.13
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole (CID 177267836) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccc(-c6cccc(-c7cccc8sc9ccccc9c78)c6)cc5)nc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)n4)c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is UNGIUOQHUCNEBE-XCPBPEFCSA-N. The full InChI is InChI=1S/C57H35N5S/c1-2-14-36(15-3-1)40-32-33-46-45-20-6-10-25-50(45)62(51(46)35-40)57-59-55(58-56(60-57)61-48-23-8-4-18-43(48)44-19-5-9-24-49(44)61)38-30-28-37(29-31-38)39-16-12-17-41(34-39)42-22-13-27-53-54(42)47-21-7-11-26-52(47)63-53/h1-35H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,14D,15D,18D,19D,20D,23D,24D,25D,32D,33D,35D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 842.13 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177267836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).