2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

C44H25N5O3 — CID 155366316

About 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366316) has the molecular formula C44H25N5O3 and a molecular weight of 671.72 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155366316
• Molecular Formula: C44H25N5O3
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.20
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)ncc2-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C44H25N5O3/c1-2-10-26(11-3-1)29-24-41(45-25-32(29)44-48-35-14-6-9-17-40(35)52-44)49-36-20-18-27(42-46-33-12-4-7-15-38(33)50-42)22-30(36)31-23-28(19-21-37(31)49)43-47-34-13-5-8-16-39(34)51-43/h1-25H
• InChIKey: MICKFVZYRCQCJS-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 95.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (CID 155366316) is 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is c1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)ncc2-c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

The InChIKey is MICKFVZYRCQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5O3/c1-2-10-26(11-3-1)29-24-41(45-25-32(29)44-48-35-14-6-9-17-40(35)52-44)49-36-20-18-27(42-46-33-12-4-7-15-38(33)50-42)22-30(36)31-23-28(19-21-37(31)49)43-47-34-13-5-8-16-39(34)51-43/h1-25H.

What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?

2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 671.72 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).