2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine

C43H28N2OS — CID 171455178

IUPAC2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4c3sc3cc5nc(-c6ccccc6)oc5cc34)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)31-22-24-34(25-23-31)45(35-19-10-18-33(26-35)30-14-6-2-7-15-30)39-21-11-20-36-37-27-40-38(28-41(37)47-42(36)39)44-43(46-40)32-16-8-3-9-17-32/h1-28H
InChIKeyWWXZEWNEPVINGL-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.67
Rot. Bonds6

About 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine

2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine (PubChem CID 171455178) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine.

Molecular Properties

Compound Name2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
PubChem CID171455178
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4c3sc3cc5nc(-c6ccccc6)oc5cc34)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)31-22-24-34(25-23-31)45(35-19-10-18-33(26-35)30-14-6-2-7-15-30)39-21-11-20-36-37-27-40-38(28-41(37)47-42(36)39)44-43(46-40)32-16-8-3-9-17-32/h1-28H
InChIKeyWWXZEWNEPVINGL-UHFFFAOYSA-N
XLogP12.67
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine with MolForge

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Related Compounds

N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
CID 167128475
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456313
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-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
CID 171455608
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
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-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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine (CID 171455178) is 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine.
What is the SMILES notation for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The canonical SMILES for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4c3sc3cc5nc(-c6ccccc6)oc5cc34)cc2)cc1.
What is the InChIKey of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
The InChIKey is WWXZEWNEPVINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)31-22-24-34(25-23-31)45(35-19-10-18-33(26-35)30-14-6-2-7-15-30)39-21-11-20-36-37-27-40-38(28-41(37)47-42(36)39)44-43(46-40)32-16-8-3-9-17-32/h1-28H.
What are the key properties of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine?
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine has a molecular weight of 620.78 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine is sourced from PubChem (CID 171455178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).