3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

C48H45N7O — CID 168799509

About 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 168799509) has the molecular formula C48H45N7O and a molecular weight of 735.94 g/mol. Its IUPAC name is 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 168799509
• Molecular Formula: C48H45N7O
• Molecular Weight: 735.94 g/mol
• Exact Mass: 735.37
• IUPAC Name: 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: Cc1ccc(N2CN(c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C48H45N7O/c1-31-22-24-32(25-23-31)53-30-54(40-20-11-10-19-39(40)53)33-15-14-16-34(27-33)56-42-29-41-36(35-17-8-9-18-38(35)55(41)43-21-12-13-26-49-43)28-37(42)44-50-45(47(2,3)4)52-46(51-44)48(5,6)7/h8-29H,30H2,1-7H3
• InChIKey: FWKOGRBPDVIUON-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.94
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 168799509) is 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is Cc1ccc(N2CN(c3cccc(Oc4cc5c(cc4-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)c4ccccc4n5-c4ccccn4)c3)c3ccccc32)cc1.

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

The InChIKey is FWKOGRBPDVIUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N7O/c1-31-22-24-32(25-23-31)53-30-54(40-20-11-10-19-39(40)53)33-15-14-16-34(27-33)56-42-29-41-36(35-17-8-9-18-38(35)55(41)43-21-12-13-26-49-43)28-37(42)44-50-45(47(2,3)4)52-46(51-44)48(5,6)7/h8-29H,30H2,1-7H3.

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

3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 735.94 g/mol, XLogP of 11.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2-[3-[3-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 168799509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).