N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine

C37H22N2O2S — CID 171456221

IUPACN-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3cc4sc5c(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cccc5c4cc3o2)cc1
InChIInChI=1S/C37H22N2O2S/c1-3-10-23(11-4-1)37-38-30-22-35-29(21-34(30)41-37)28-15-9-16-31(36(28)42-35)39(24-12-5-2-6-13-24)25-18-19-27-26-14-7-8-17-32(26)40-33(27)20-25/h1-22H
InChIKeyXCYMLWJFIIKLIO-UHFFFAOYSA-N
MW558.66 g/mol
LogP11.23
Rot. Bonds4

About N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine

N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine (PubChem CID 171456221) has the molecular formula C37H22N2O2S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
PubChem CID171456221
Molecular FormulaC37H22N2O2S
Molecular Weight558.66 g/mol
Exact Mass558.14
IUPAC NameN-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3cc4sc5c(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cccc5c4cc3o2)cc1
InChIInChI=1S/C37H22N2O2S/c1-3-10-23(11-4-1)37-38-30-22-35-29(21-34(30)41-37)28-15-9-16-31(36(28)42-35)39(24-12-5-2-6-13-24)25-18-19-27-26-14-7-8-17-32(26)40-33(27)20-25/h1-22H
InChIKeyXCYMLWJFIIKLIO-UHFFFAOYSA-N
XLogP11.23
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
CID 167128475
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606
9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-4-yl-N-phenyldibenzofuran-3-amine
CID 177082084
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)dibenzothiophen-4-amine
CID 164955404
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-5-amine
CID 171455407

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The IUPAC name of N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine (CID 171456221) is N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine.
What is the SMILES notation for N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The canonical SMILES for N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine is c1ccc(-c2nc3cc4sc5c(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cccc5c4cc3o2)cc1.
What is the InChIKey of N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The InChIKey is XCYMLWJFIIKLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2O2S/c1-3-10-23(11-4-1)37-38-30-22-35-29(21-34(30)41-37)28-15-9-16-31(36(28)42-35)39(24-12-5-2-6-13-24)25-18-19-27-26-14-7-8-17-32(26)40-33(27)20-25/h1-22H.
What are the key properties of N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine has a molecular weight of 558.66 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine is sourced from PubChem (CID 171456221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).