9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole

C56H35N5S — CID 162780589

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole (PubChem CID 162780589) has the molecular formula C56H35N5S and a molecular weight of 815.03 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole
• PubChem CID: 162780589
• Molecular Formula: C56H35N5S
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.29
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc(-c6ccccn6)cc54)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C56H35N5S/c1-4-16-36(17-5-1)39-22-14-23-40(32-39)43-25-15-26-46-47-34-42(61-50-28-11-10-24-44(50)45-30-29-41(33-51(45)61)49-27-12-13-31-57-49)35-48(53(47)62-52(43)46)56-59-54(37-18-6-2-7-19-37)58-55(60-56)38-20-8-3-9-21-38/h1-35H/i2D,6D,7D,18D,19D
• InChIKey: GBEMOVPQWBFSIF-MPJLPZPGSA-N
• XLogP: 14.73
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole (CID 162780589) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole.

What is the SMILES notation for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole?

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc(-c6ccccn6)cc54)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole?

The InChIKey is GBEMOVPQWBFSIF-MPJLPZPGSA-N. The full InChI is InChI=1S/C56H35N5S/c1-4-16-36(17-5-1)39-22-14-23-40(32-39)43-25-15-26-46-47-34-42(61-50-28-11-10-24-44(50)45-30-29-41(33-51(45)61)49-27-12-13-31-57-49)35-48(53(47)62-52(43)46)56-59-54(37-18-6-2-7-19-37)58-55(60-56)38-20-8-3-9-21-38/h1-35H/i2D,6D,7D,18D,19D.

What are the key properties of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole?

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole has a molecular weight of 815.03 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole is sourced from PubChem (CID 162780589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).