3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole

C44H39N5O — CID 169289194

About 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole

3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 169289194) has the molecular formula C44H39N5O and a molecular weight of 653.83 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 169289194
• Molecular Formula: C44H39N5O
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.32
• IUPAC Name: 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c6cc(C(C)(C)C)ccc6n6c7ccccc7nc56)c4)cc32)c1
• InChI: InChI=1S/C44H39N5O/c1-43(2,3)28-18-21-38-40(24-28)47(42-46-35-15-8-10-17-37(35)49(38)42)30-12-11-13-31(26-30)50-32-19-20-34-33-14-7-9-16-36(33)48(39(34)27-32)41-25-29(22-23-45-41)44(4,5)6/h7-27H,1-6H3
• InChIKey: QFLFETGRHCSCHQ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 49.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole (CID 169289194) is 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c6cc(C(C)(C)C)ccc6n6c7ccccc7nc56)c4)cc32)c1.

What is the InChIKey of 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is QFLFETGRHCSCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N5O/c1-43(2,3)28-18-21-38-40(24-28)47(42-46-35-15-8-10-17-37(35)49(38)42)30-12-11-13-31(26-30)50-32-19-20-34-33-14-7-9-16-36(33)48(39(34)27-32)41-25-29(22-23-45-41)44(4,5)6/h7-27H,1-6H3.

What are the key properties of 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole?

3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 653.83 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 169289194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).