3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline

C53H34N2OS — CID 171455439

IUPAC3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2c(-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc3)cccc24)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-36(15-5-1)44-30-29-43(32-47(44)40-24-23-35-13-10-11-18-39(35)31-40)55(41-19-8-3-9-20-41)42-27-25-37(26-28-42)45-21-12-22-46-48-33-49-50(34-51(48)57-52(45)46)56-53(54-49)38-16-6-2-7-17-38/h1-34H
InChIKeyNPDZROYHONDZQQ-UHFFFAOYSA-N
MW746.94 g/mol
LogP15.49
Rot. Bonds7

About 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline

3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline (PubChem CID 171455439) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline.

Molecular Properties

Compound Name3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
PubChem CID171455439
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC Name3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2c(-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc3)cccc24)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-36(15-5-1)44-30-29-43(32-47(44)40-24-23-35-13-10-11-18-39(35)31-40)55(41-19-8-3-9-20-41)42-27-25-37(26-28-42)45-21-12-22-46-48-33-49-50(34-51(48)57-52(45)46)56-53(54-49)38-16-6-2-7-17-38/h1-34H
InChIKeyNPDZROYHONDZQQ-UHFFFAOYSA-N
XLogP15.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455557
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-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline
CID 171456174
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-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456313
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
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
CID 171456379
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456344
8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455546
N-(3,4-diphenylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-2-amine
CID 177080960
N-(3,4-diphenylphenyl)-2-[4-(N-(3,4-diphenylphenyl)anilino)phenyl]-N-phenyl-1,3-benzoxazol-6-amine
CID 158680796

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline?
The IUPAC name of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline (CID 171455439) is 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline.
What is the SMILES notation for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline?
The canonical SMILES for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline is c1ccc(-c2nc3cc4c(cc3o2)sc2c(-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc3)cccc24)cc1.
What is the InChIKey of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline?
The InChIKey is NPDZROYHONDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-14-36(15-5-1)44-30-29-43(32-47(44)40-24-23-35-13-10-11-18-39(35)31-40)55(41-19-8-3-9-20-41)42-27-25-37(26-28-42)45-21-12-22-46-48-33-49-50(34-51(48)57-52(45)46)56-53(54-49)38-16-6-2-7-17-38/h1-34H.
What are the key properties of 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline?
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline has a molecular weight of 746.94 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline is sourced from PubChem (CID 171455439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).