N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline

C59H38N2OS — CID 171456174

IUPACN-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline
SMILESc1ccc(-c2nc3cc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)c(-c8ccc9ccccc9c8)c7)c(-c7ccccc7)c6)cc5c4cc3o2)cc1
InChIInChI=1S/C59H38N2OS/c1-5-16-40(17-6-1)49-30-29-48(36-50(49)46-26-25-39-15-13-14-22-43(39)33-46)61(47-23-11-4-12-24-47)55-31-27-44(34-51(55)41-18-7-2-8-19-41)45-28-32-57-52(35-45)53-37-56-54(38-58(53)63-57)60-59(62-56)42-20-9-3-10-21-42/h1-38H
InChIKeyCJHPZOCLHJPYKU-UHFFFAOYSA-N
MW823.03 g/mol
LogP17.15
Rot. Bonds8

About N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline

N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline (PubChem CID 171456174) has the molecular formula C59H38N2OS and a molecular weight of 823.03 g/mol. Its IUPAC name is N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline.

Molecular Properties

Compound NameN-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline
PubChem CID171456174
Molecular FormulaC59H38N2OS
Molecular Weight823.03 g/mol
Exact Mass822.27
IUPAC NameN-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline
SMILESc1ccc(-c2nc3cc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)c(-c8ccc9ccccc9c8)c7)c(-c7ccccc7)c6)cc5c4cc3o2)cc1
InChIInChI=1S/C59H38N2OS/c1-5-16-40(17-6-1)49-30-29-48(36-50(49)46-26-25-39-15-13-14-22-43(39)33-46)61(47-23-11-4-12-24-47)55-31-27-44(34-51(55)41-18-7-2-8-19-41)45-28-32-57-52(35-45)53-37-56-54(38-58(53)63-57)60-59(62-56)42-20-9-3-10-21-42/h1-38H
InChIKeyCJHPZOCLHJPYKU-UHFFFAOYSA-N
XLogP17.15
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 517.15
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-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-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171455668
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965
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
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-8-amine
CID 167127715
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
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-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]naphthalen-2-amine
CID 167128270
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
CID 167129713
5-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455805

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline?
The IUPAC name of 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) is N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline.
What is the SMILES notation for N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline?
The canonical SMILES for N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline is c1ccc(-c2nc3cc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)c(-c8ccc9ccccc9c8)c7)c(-c7ccccc7)c6)cc5c4cc3o2)cc1.
What is the InChIKey of N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline?
The InChIKey is CJHPZOCLHJPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2OS/c1-5-16-40(17-6-1)49-30-29-48(36-50(49)46-26-25-39-15-13-14-22-43(39)33-46)61(47-23-11-4-12-24-47)55-31-27-44(34-51(55)41-18-7-2-8-19-41)45-28-32-57-52(35-45)53-37-56-54(38-58(53)63-57)60-59(62-56)42-20-9-3-10-21-42/h1-38H.
What are the key properties of N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline?
N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline has a molecular weight of 823.03 g/mol, XLogP of 17.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline is sourced from PubChem (CID 171456174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).