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N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine

C43H26N2O2S — CID 171455606

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2cc(-c3ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc3)ccc24)cc1
InChIInChI=1S/C43H26N2O2S/c1-3-9-28(10-4-1)43-44-37-25-36-35-21-17-29(23-41(35)48-42(36)26-40(37)47-43)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-22-34-33-13-7-8-14-38(33)46-39(34)24-32/h1-26H
InChIKeyOYBIFBVSOHBEFV-UHFFFAOYSA-N
MW634.76 g/mol
LogP12.90
Rot. Bonds5

About N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine (PubChem CID 171455606) has the molecular formula C43H26N2O2S and a molecular weight of 634.76 g/mol. Its IUPAC name is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
PubChem CID171455606
Molecular FormulaC43H26N2O2S
Molecular Weight634.76 g/mol
Exact Mass634.17
IUPAC NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2cc(-c3ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc3)ccc24)cc1
InChIInChI=1S/C43H26N2O2S/c1-3-9-28(10-4-1)43-44-37-25-36-35-21-17-29(23-41(35)48-42(36)26-40(37)47-43)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-22-34-33-13-7-8-14-38(33)46-39(34)24-32/h1-26H
InChIKeyOYBIFBVSOHBEFV-UHFFFAOYSA-N
XLogP12.90
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine (CID 171455606) is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine is c1ccc(-c2nc3cc4c(cc3o2)sc2cc(-c3ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc3)ccc24)cc1.
What is the InChIKey of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is OYBIFBVSOHBEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O2S/c1-3-9-28(10-4-1)43-44-37-25-36-35-21-17-29(23-41(35)48-42(36)26-40(37)47-43)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-22-34-33-13-7-8-14-38(33)46-39(34)24-32/h1-26H.
What are the key properties of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine?
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 634.76 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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