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

C57H40N4O — CID 171417112

IUPAC1-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
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1
InChIInChI=1S/C57H40N4O/c1-7-19-43(20-8-1)57-58-54-36-34-42-32-31-41-33-35-49(40-53(41)55(42)56(54)62-57)61(48-29-17-6-18-30-48)52-38-50(59(44-21-9-2-10-22-44)45-23-11-3-12-24-45)37-51(39-52)60(46-25-13-4-14-26-46)47-27-15-5-16-28-47/h1-40H
InChIKeySNJXUFIGRKPWGL-UHFFFAOYSA-N
MW796.97 g/mol
LogP16.21
Rot. Bonds10

About 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

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 (PubChem CID 171417112) has the molecular formula C57H40N4O and a molecular weight of 796.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID171417112
Molecular FormulaC57H40N4O
Molecular Weight796.97 g/mol
Exact Mass796.32
IUPAC Name1-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
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1
InChIInChI=1S/C57H40N4O/c1-7-19-43(20-8-1)57-58-54-36-34-42-32-31-41-33-35-49(40-53(41)55(42)56(54)62-57)61(48-29-17-6-18-30-48)52-38-50(59(44-21-9-2-10-22-44)45-23-11-3-12-24-45)37-51(39-52)60(46-25-13-4-14-26-46)47-27-15-5-16-28-47/h1-40H
InChIKeySNJXUFIGRKPWGL-UHFFFAOYSA-N
XLogP16.21
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417056
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
CID 171416971
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
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,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
1-N-phenyl-1-N-[4-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171417037
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
2-naphthalen-2-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 158718429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5c4c3o2)cc1.
What is the InChIKey of 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?
The InChIKey is SNJXUFIGRKPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O/c1-7-19-43(20-8-1)57-58-54-36-34-42-32-31-41-33-35-49(40-53(41)55(42)56(54)62-57)61(48-29-17-6-18-30-48)52-38-50(59(44-21-9-2-10-22-44)45-23-11-3-12-24-45)37-51(39-52)60(46-25-13-4-14-26-46)47-27-15-5-16-28-47/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 796.97 g/mol, XLogP of 16.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171417112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).