9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

C52H53N7 — CID 164786675

About 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 164786675) has the molecular formula C52H53N7 and a molecular weight of 776.05 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 164786675
• Molecular Formula: C52H53N7
• Molecular Weight: 776.05 g/mol
• Exact Mass: 775.44
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: CN1CN(c2cccc(-c3nc(-c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)nc(-c4c(C(C)(C)C)cccc4C(C)(C)C)n3)c2)c2ccccc21
• InChI: InChI=1S/C52H53N7/c1-50(2,3)35-27-28-53-45(31-35)59-41-22-12-11-19-37(41)38-26-25-34(30-44(38)59)48-54-47(33-17-15-18-36(29-33)58-32-57(10)42-23-13-14-24-43(42)58)55-49(56-48)46-39(51(4,5)6)20-16-21-40(46)52(7,8)9/h11-31H,32H2,1-10H3
• InChIKey: ZILDPOXQOJGOGL-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.05
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 164786675) is 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is CN1CN(c2cccc(-c3nc(-c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)nc(-c4c(C(C)(C)C)cccc4C(C)(C)C)n3)c2)c2ccccc21.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is ZILDPOXQOJGOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N7/c1-50(2,3)35-27-28-53-45(31-35)59-41-22-12-11-19-37(41)38-26-25-34(30-44(38)59)48-54-47(33-17-15-18-36(29-33)58-32-57(10)42-23-13-14-24-43(42)58)55-49(56-48)46-39(51(4,5)6)20-16-21-40(46)52(7,8)9/h11-31H,32H2,1-10H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 776.05 g/mol, XLogP of 12.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[4-(2,6-ditert-butylphenyl)-6-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 164786675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).