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

C43H26N2OS2 — CID 171456458

IUPACN-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C43H26N2OS2/c1-3-10-27(11-4-1)29-14-9-15-30(22-29)45(31-18-20-34-33-16-7-8-17-39(33)47-40(34)23-31)32-19-21-35-36-25-38-37(26-42(36)48-41(35)24-32)44-43(46-38)28-12-5-2-6-13-28/h1-26H
InChIKeyUDXMBIBYIHFQBJ-UHFFFAOYSA-N
MW650.83 g/mol
LogP13.37
Rot. Bonds5

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

N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine (PubChem CID 171456458) has the molecular formula C43H26N2OS2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
PubChem CID171456458
Molecular FormulaC43H26N2OS2
Molecular Weight650.83 g/mol
Exact Mass650.15
IUPAC NameN-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C43H26N2OS2/c1-3-10-27(11-4-1)29-14-9-15-30(22-29)45(31-18-20-34-33-16-7-8-17-39(33)47-40(34)23-31)32-19-21-35-36-25-38-37(26-42(36)48-41(35)24-32)44-43(46-38)28-12-5-2-6-13-28/h1-26H
InChIKeyUDXMBIBYIHFQBJ-UHFFFAOYSA-N
XLogP13.37
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
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-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
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
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171455497
4-naphthalen-1-yl-3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455953
N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine
CID 171456123
N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
CID 171455608
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171455668
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The IUPAC name of N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine (CID 171456458) is N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4c(c3)sc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The InChIKey is UDXMBIBYIHFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS2/c1-3-10-27(11-4-1)29-14-9-15-30(22-29)45(31-18-20-34-33-16-7-8-17-39(33)47-40(34)23-31)32-19-21-35-36-25-38-37(26-42(36)48-41(35)24-32)44-43(46-38)28-12-5-2-6-13-28/h1-26H.
What are the key properties of N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine has a molecular weight of 650.83 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 171456458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).