N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine

C49H28N2O2S2 — CID 167127731

About N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine

N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 167127731) has the molecular formula C49H28N2O2S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
• PubChem CID: 167127731
• Molecular Formula: C49H28N2O2S2
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.16
• IUPAC Name: N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
• SMILES: c1ccc(-c2nc3cc4oc5ccc(-c6ccc(N(c7ccc8c(c7)sc7ccccc78)c7ccc8c(c7)sc7ccccc78)cc6)cc5c4cc3o2)cc1
• InChI: InChI=1S/C49H28N2O2S2/c1-2-8-30(9-3-1)49-50-41-28-43-40(27-44(41)53-49)39-24-31(16-23-42(39)52-43)29-14-17-32(18-15-29)51(33-19-21-37-35-10-4-6-12-45(35)54-47(37)25-33)34-20-22-38-36-11-5-7-13-46(36)55-48(38)26-34/h1-28H
• InChIKey: JCJKPTVPIDIUEZ-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 42.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine?

The IUPAC name of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine (CID 167127731) is N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2nc3cc4oc5ccc(-c6ccc(N(c7ccc8c(c7)sc7ccccc78)c7ccc8c(c7)sc7ccccc78)cc6)cc5c4cc3o2)cc1.

What is the InChIKey of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine?

The InChIKey is JCJKPTVPIDIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O2S2/c1-2-8-30(9-3-1)49-50-41-28-43-40(27-44(41)53-49)39-24-31(16-23-42(39)52-43)29-14-17-32(18-15-29)51(33-19-21-37-35-10-4-6-12-45(35)54-47(37)25-33)34-20-22-38-36-11-5-7-13-46(36)55-48(38)26-34/h1-28H.

What are the key properties of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine?

N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 740.91 g/mol, XLogP of 15.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 167127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).