2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C55H51N7O — CID 176782429

About 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176782429) has the molecular formula C55H51N7O and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 176782429
• Molecular Formula: C55H51N7O
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.42
• IUPAC Name: 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(C)c(-c2nc(-c3c(C)cc(C)cc3C)nc(N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)n2)c(C)c1
• InChI: InChI=1S/C55H51N7O/c1-33-25-35(3)50(36(4)26-33)52-57-53(51-37(5)27-34(2)28-38(51)6)59-54(58-52)61-32-60(46-19-12-13-20-47(46)61)40-15-14-16-41(30-40)63-42-21-22-44-43-17-10-11-18-45(43)62(48(44)31-42)49-29-39(23-24-56-49)55(7,8)9/h10-31H,32H2,1-9H3
• InChIKey: HOHAJZXEMFSZGA-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176782429) is 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc(C)c(-c2nc(-c3c(C)cc(C)cc3C)nc(N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)n2)c(C)c1.

What is the InChIKey of 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is HOHAJZXEMFSZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N7O/c1-33-25-35(3)50(36(4)26-33)52-57-53(51-37(5)27-34(2)28-38(51)6)59-54(58-52)61-32-60(46-19-12-13-20-47(46)61)40-15-14-16-41(30-40)63-42-21-22-44-43-17-10-11-18-45(43)62(48(44)31-42)49-29-39(23-24-56-49)55(7,8)9/h10-31H,32H2,1-9H3.

What are the key properties of 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 826.06 g/mol, XLogP of 13.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176782429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).