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

C53H34N2OS — CID 171456379

IUPAC3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
SMILESc1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc4)c4c(cc3o2)sc2ccccc24)cc1
InChIInChI=1S/C53H34N2OS/c1-4-15-36(16-5-1)44-31-30-43(33-46(44)40-25-24-35-14-10-11-19-39(35)32-40)55(41-20-8-3-9-21-41)42-28-26-37(27-29-42)50-51-45-22-12-13-23-48(45)57-49(51)34-47-52(50)54-53(56-47)38-17-6-2-7-18-38/h1-34H
InChIKeyDZXSFCBLFZQUJM-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-4-yl)phenyl]aniline

3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline (PubChem CID 171456379) 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-4-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-4-yl)phenyl]aniline
PubChem CID171456379
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-4-yl)phenyl]aniline
SMILESc1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc4)c4c(cc3o2)sc2ccccc24)cc1
InChIInChI=1S/C53H34N2OS/c1-4-15-36(16-5-1)44-31-30-43(33-46(44)40-25-24-35-14-10-11-19-39(35)32-40)55(41-20-8-3-9-21-41)42-28-26-37(27-29-42)50-51-45-22-12-13-23-48(45)57-49(51)34-47-52(50)54-53(56-47)38-17-6-2-7-18-38/h1-34H
InChIKeyDZXSFCBLFZQUJM-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[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455439
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
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
CID 167128625
4-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167129971
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
4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456356
2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171455668
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
3-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]aniline
CID 176785495
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177081450

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-4-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-4-yl)phenyl]aniline (CID 171456379) is 3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-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-4-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-4-yl)phenyl]aniline is c1ccc(-c2nc3c(-c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)c(-c6ccc7ccccc7c6)c5)cc4)c4c(cc3o2)sc2ccccc24)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-4-yl)phenyl]aniline?
The InChIKey is DZXSFCBLFZQUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-15-36(16-5-1)44-31-30-43(33-46(44)40-25-24-35-14-10-11-19-39(35)32-40)55(41-20-8-3-9-21-41)42-28-26-37(27-29-42)50-51-45-22-12-13-23-48(45)57-49(51)34-47-52(50)54-53(56-47)38-17-6-2-7-18-38/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-4-yl)phenyl]aniline?
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-4-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-4-yl)phenyl]aniline is sourced from PubChem (CID 171456379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).