N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine

C37H22N2OS2 — CID 171455127

IUPACN-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
SMILESc1ccc(-c2nc3cc4sc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5c4cc3o2)cc1
InChIInChI=1S/C37H22N2OS2/c1-3-9-23(10-4-1)37-38-31-22-36-30(21-32(31)40-37)29-19-25(16-18-34(29)42-36)39(24-11-5-2-6-12-24)26-15-17-28-27-13-7-8-14-33(27)41-35(28)20-26/h1-22H
InChIKeyBUCMSUWVBSJWET-UHFFFAOYSA-N
MW574.73 g/mol
LogP11.70
Rot. Bonds4

About N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine

N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine (PubChem CID 171455127) has the molecular formula C37H22N2OS2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
PubChem CID171455127
Molecular FormulaC37H22N2OS2
Molecular Weight574.73 g/mol
Exact Mass574.12
IUPAC NameN-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
SMILESc1ccc(-c2nc3cc4sc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5c4cc3o2)cc1
InChIInChI=1S/C37H22N2OS2/c1-3-9-23(10-4-1)37-38-31-22-36-30(21-32(31)40-37)29-19-25(16-18-34(29)42-36)39(24-11-5-2-6-12-24)26-15-17-28-27-13-7-8-14-33(27)41-35(28)20-26/h1-22H
InChIKeyBUCMSUWVBSJWET-UHFFFAOYSA-N
XLogP11.70
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171456520
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-5-amine
CID 171455407
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125302
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167123703
7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
CID 171417030
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606
N-dibenzothiophen-2-yl-9,9-dimethyl-N,2-diphenylindeno[1,2-f][1,3]benzoxazol-6-amine
CID 172504439

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine (CID 171455127) is N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine is c1ccc(-c2nc3cc4sc5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5c4cc3o2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine?
The InChIKey is BUCMSUWVBSJWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2OS2/c1-3-9-23(10-4-1)37-38-31-22-36-30(21-32(31)40-37)29-19-25(16-18-34(29)42-36)39(24-11-5-2-6-12-24)26-15-17-28-27-13-7-8-14-33(27)41-35(28)20-26/h1-22H.
What are the key properties of N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine?
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine has a molecular weight of 574.73 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine is sourced from PubChem (CID 171455127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).