N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine

C47H30N2OS — CID 164764830

IUPACN-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)c3ccc4sccc4c3)cc2)cc1
InChIInChI=1S/C47H30N2OS/c1-3-7-31(8-4-1)32-15-20-39(21-16-32)49(41-24-26-44-38(29-41)27-28-51-44)40-22-17-33(18-23-40)37-14-12-34-11-13-35-19-25-43-46(45(35)42(34)30-37)50-47(48-43)36-9-5-2-6-10-36/h1-30H
InChIKeyDIZMFXIZVOLGBI-UHFFFAOYSA-N
MW670.84 g/mol
LogP13.82
Rot. Bonds6

About N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine

N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine (PubChem CID 164764830) has the molecular formula C47H30N2OS and a molecular weight of 670.84 g/mol. Its IUPAC name is N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine
PubChem CID164764830
Molecular FormulaC47H30N2OS
Molecular Weight670.84 g/mol
Exact Mass670.21
IUPAC NameN-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)c3ccc4sccc4c3)cc2)cc1
InChIInChI=1S/C47H30N2OS/c1-3-7-31(8-4-1)32-15-20-39(21-16-32)49(41-24-26-44-38(29-41)27-28-51-44)40-22-17-33(18-23-40)37-14-12-34-11-13-35-19-25-43-46(45(35)42(34)30-37)50-47(48-43)36-9-5-2-6-10-36/h1-30H
InChIKeyDIZMFXIZVOLGBI-UHFFFAOYSA-N
XLogP13.82
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 174324049
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
CID 171417102
7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
CID 171417030
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine?
The IUPAC name of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine (CID 164764830) is N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine.
What is the SMILES notation for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine?
The canonical SMILES for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)c3ccc4sccc4c3)cc2)cc1.
What is the InChIKey of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine?
The InChIKey is DIZMFXIZVOLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS/c1-3-7-31(8-4-1)32-15-20-39(21-16-32)49(41-24-26-44-38(29-41)27-28-51-44)40-22-17-33(18-23-40)37-14-12-34-11-13-35-19-25-43-46(45(35)42(34)30-37)50-47(48-43)36-9-5-2-6-10-36/h1-30H.
What are the key properties of N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine?
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine has a molecular weight of 670.84 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)-1-benzothiophen-5-amine is sourced from PubChem (CID 164764830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).