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

C43H28N2OS — CID 171411760

IUPACN,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)30-20-24-34(25-21-30)45(33-16-8-3-9-17-33)35-26-22-31(23-27-35)37-28-38-41(46-43(44-38)32-14-6-2-7-15-32)40-36-18-10-11-19-39(36)47-42(37)40/h1-28H
InChIKeyQKAYXMUXSHOSRE-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.67
Rot. Bonds6

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

N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline (PubChem CID 171411760) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
PubChem CID171411760
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC NameN,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)30-20-24-34(25-21-30)45(33-16-8-3-9-17-33)35-26-22-31(23-27-35)37-28-38-41(46-43(44-38)32-14-6-2-7-15-32)40-36-18-10-11-19-39(36)47-42(37)40/h1-28H
InChIKeyQKAYXMUXSHOSRE-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

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Related Compounds

4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 171412027
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
CID 171411809
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167123026
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-(4-dibenzothiophen-1-ylphenyl)-N,2-diphenylbenzo[g][1,3]benzoxazol-7-amine
CID 171410430
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
N-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167127935
N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 171411486
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167127343
3-dibenzothiophen-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167124820
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline (CID 171411760) is N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline?
The InChIKey is QKAYXMUXSHOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-4-12-29(13-5-1)30-20-24-34(25-21-30)45(33-16-8-3-9-17-33)35-26-22-31(23-27-35)37-28-38-41(46-43(44-38)32-14-6-2-7-15-32)40-36-18-10-11-19-39(36)47-42(37)40/h1-28H.
What are the key properties of N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline?
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline 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 N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline is sourced from PubChem (CID 171411760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).