2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole

C55H49N7O — CID 168799727

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole (PubChem CID 168799727) has the molecular formula C55H49N7O and a molecular weight of 834.11 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole
• PubChem CID: 168799727
• Molecular Formula: C55H49N7O
• Molecular Weight: 834.11 g/mol
• Exact Mass: 833.46
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2C=CN(c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)C2)c([2H])c1[2H]
• InChI: InChI=1S/C55H49N7O/c1-54(2,3)52-57-51(58-53(59-52)55(4,5)6)45-34-44-43-25-13-14-28-46(43)62(49-29-15-16-30-56-49)47(44)35-48(45)63-40-24-17-23-39(33-40)60-31-32-61(36-60)50-41(37-19-9-7-10-20-37)26-18-27-42(50)38-21-11-8-12-22-38/h7-35H,36H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: PWMUMUYANQSSOM-PGKQDNFESA-N
• XLogP: 13.51
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.11
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole (CID 168799727) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2C=CN(c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)C2)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole?

The InChIKey is PWMUMUYANQSSOM-PGKQDNFESA-N. The full InChI is InChI=1S/C55H49N7O/c1-54(2,3)52-57-51(58-53(59-52)55(4,5)6)45-34-44-43-25-13-14-28-46(43)62(49-29-15-16-30-56-49)47(44)35-48(45)63-40-24-17-23-39(33-40)60-31-32-61(36-60)50-41(37-19-9-7-10-20-37)26-18-27-42(50)38-21-11-8-12-22-38/h7-35H,36H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole has a molecular weight of 834.11 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazol-1-yl]phenoxy]-3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 168799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).