2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline

C49H32N2OS — CID 171411790

IUPAC2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H32N2OS/c1-4-14-33(15-5-1)34-24-28-38(29-25-34)51(43-22-12-10-20-40(43)35-16-6-2-7-17-35)39-30-26-36(27-31-39)42-32-44-47(50-49(52-44)37-18-8-3-9-19-37)46-41-21-11-13-23-45(41)53-48(42)46/h1-32H
InChIKeyYWRDYOIRSLWMNW-UHFFFAOYSA-N
MW696.88 g/mol
LogP14.33
Rot. Bonds7

About 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline

2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 171411790) has the molecular formula C49H32N2OS and a molecular weight of 696.88 g/mol. Its IUPAC name is 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID171411790
Molecular FormulaC49H32N2OS
Molecular Weight696.88 g/mol
Exact Mass696.22
IUPAC Name2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H32N2OS/c1-4-14-33(15-5-1)34-24-28-38(29-25-34)51(43-22-12-10-20-40(43)35-16-6-2-7-17-35)39-30-26-36(27-31-39)42-32-44-47(50-49(52-44)37-18-8-3-9-19-37)46-41-21-11-13-23-45(41)53-48(42)46/h1-32H
InChIKeyYWRDYOIRSLWMNW-UHFFFAOYSA-N
XLogP14.33
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine
CID 171411779
N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 171411486
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-3-amine
CID 171411740
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzoxazol-5-amine
CID 167124784
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167128442
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
CID 171411760
N-[4-(2,4-diphenyl-1,3-benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine
CID 176785818
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenylaniline
CID 170040606
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine
CID 171455318
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167124000

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 171411790) is 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is YWRDYOIRSLWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2OS/c1-4-14-33(15-5-1)34-24-28-38(29-25-34)51(43-22-12-10-20-40(43)35-16-6-2-7-17-35)39-30-26-36(27-31-39)42-32-44-47(50-49(52-44)37-18-8-3-9-19-37)46-41-21-11-13-23-45(41)53-48(42)46/h1-32H.
What are the key properties of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline?
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 696.88 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171411790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).