7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine

C49H31N5O2 — CID 171736345

About 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine

7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine (PubChem CID 171736345) has the molecular formula C49H31N5O2 and a molecular weight of 721.82 g/mol. Its IUPAC name is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine
• PubChem CID: 171736345
• Molecular Formula: C49H31N5O2
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.25
• IUPAC Name: 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine
• SMILES: c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc3c(ccc4cc(N(c5ccc6oc7ccccc7c6c5)c5ccccn5)ccc43)c2)nc1
• InChI: InChI=1S/C49H31N5O2/c1-3-11-44-41(9-1)42-31-38(23-26-45(42)55-44)54(48-14-6-8-28-51-48)37-22-25-40-34(30-37)16-15-33-29-36(21-24-39(33)40)53(47-13-5-7-27-50-47)35-19-17-32(18-20-35)49-52-43-10-2-4-12-46(43)56-49/h1-31H
• InChIKey: UVRGQWSRNDNGCF-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 71.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine?

The IUPAC name of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine (CID 171736345) is 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine.

What is the SMILES notation for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine?

The canonical SMILES for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine is c1ccc(N(c2ccc(-c3nc4ccccc4o3)cc2)c2ccc3c(ccc4cc(N(c5ccc6oc7ccccc7c6c5)c5ccccn5)ccc43)c2)nc1.

What is the InChIKey of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine?

The InChIKey is UVRGQWSRNDNGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5O2/c1-3-11-44-41(9-1)42-31-38(23-26-45(42)55-44)54(48-14-6-8-28-51-48)37-22-25-40-34(30-37)16-15-33-29-36(21-24-39(33)40)53(47-13-5-7-27-50-47)35-19-17-32(18-20-35)49-52-43-10-2-4-12-46(43)56-49/h1-31H.

What are the key properties of 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine?

7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine has a molecular weight of 721.82 g/mol, XLogP of 13.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-dipyridin-2-ylphenanthrene-2,7-diamine is sourced from PubChem (CID 171736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).