2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole

C43H27N5O3 — CID 146340445

About 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole

2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole (PubChem CID 146340445) has the molecular formula C43H27N5O3 and a molecular weight of 661.72 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole
• PubChem CID: 146340445
• Molecular Formula: C43H27N5O3
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.21
• IUPAC Name: 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole
• SMILES: c1cncc(-c2ccc3nc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(C6Nc7ccccc7O6)cc5)c4)oc3c2)c1
• InChI: InChI=1S/C43H27N5O3/c1-3-9-38-33(7-1)46-41(49-38)28-15-11-26(12-16-28)36-22-32(43-48-35-20-19-30(24-40(35)51-43)31-6-5-21-44-25-31)23-37(45-36)27-13-17-29(18-14-27)42-47-34-8-2-4-10-39(34)50-42/h1-25,41,46H
• InChIKey: OZEDKBGVZFOAFV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole (CID 146340445) is 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole.

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

The canonical SMILES for 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole is c1cncc(-c2ccc3nc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(C6Nc7ccccc7O6)cc5)c4)oc3c2)c1.

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

The InChIKey is OZEDKBGVZFOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O3/c1-3-9-38-33(7-1)46-41(49-38)28-15-11-26(12-16-28)36-22-32(43-48-35-20-19-30(24-40(35)51-43)31-6-5-21-44-25-31)23-37(45-36)27-13-17-29(18-14-27)42-47-34-8-2-4-10-39(34)50-42/h1-25,41,46H.

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

2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 661.72 g/mol, XLogP of 10.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-[4-(2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-pyridinyl]-6-pyridin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 146340445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).