N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine

C49H30N2O2S — CID 167128475

IUPACN-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3cccc4oc5cc6nc(-c7ccccc7)oc6cc5c34)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)32-24-26-35(27-25-32)51(36-17-9-16-34(28-36)37-19-10-20-39-38-18-7-8-23-46(38)54-48(37)39)42-21-11-22-43-47(42)40-29-45-41(30-44(40)52-43)50-49(53-45)33-14-5-2-6-15-33/h1-30H
InChIKeyDUASIAKSGLWFNN-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

About N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine

N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine (PubChem CID 167128475) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
PubChem CID167128475
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3cccc4oc5cc6nc(-c7ccccc7)oc6cc5c34)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)32-24-26-35(27-25-32)51(36-17-9-16-34(28-36)37-19-10-20-39-38-18-7-8-23-46(38)54-48(37)39)42-21-11-22-43-47(42)40-29-45-41(30-44(40)52-43)50-49(53-45)33-14-5-2-6-15-33/h1-30H
InChIKeyDUASIAKSGLWFNN-UHFFFAOYSA-N
XLogP14.57
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 164955606
3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167123440
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 155624044
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155187031
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455557
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
CID 171411809
N-(3-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)dibenzofuran-1-amine
CID 165006539
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine (CID 167128475) is N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3cccc4oc5cc6nc(-c7ccccc7)oc6cc5c34)cc2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine?
The InChIKey is DUASIAKSGLWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)32-24-26-35(27-25-32)51(36-17-9-16-34(28-36)37-19-10-20-39-38-18-7-8-23-46(38)54-48(37)39)42-21-11-22-43-47(42)40-29-45-41(30-44(40)52-43)50-49(53-45)33-14-5-2-6-15-33/h1-30H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine?
N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine has a molecular weight of 710.86 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine is sourced from PubChem (CID 167128475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).