N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline

C57H44N2O — CID 170424878

IUPACN-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline
SMILESC1=CCC2C(=C1)C=CCC2c1cccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C2C=CC=C(c3cc4oc(-c5ccccc5)nc4c4ccccc34)C2)c1
InChIInChI=1S/C57H44N2O/c1-3-17-39(18-4-1)42-23-14-27-46(36-42)59(47-28-15-26-45(37-47)49-33-16-22-40-19-7-8-29-48(40)49)54-34-12-11-30-50(54)43-24-13-25-44(35-43)53-38-55-56(52-32-10-9-31-51(52)53)58-57(60-55)41-20-5-2-6-21-41/h1-28,30-32,34,36-38,43,48-49H,29,33,35H2
InChIKeyGVLFPTDFSOOKFK-UHFFFAOYSA-N
MW772.99 g/mol
LogP15.46
Rot. Bonds8

About N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline

N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline (PubChem CID 170424878) has the molecular formula C57H44N2O and a molecular weight of 772.99 g/mol. Its IUPAC name is N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline
PubChem CID170424878
Molecular FormulaC57H44N2O
Molecular Weight772.99 g/mol
Exact Mass772.35
IUPAC NameN-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline
SMILESC1=CCC2C(=C1)C=CCC2c1cccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C2C=CC=C(c3cc4oc(-c5ccccc5)nc4c4ccccc34)C2)c1
InChIInChI=1S/C57H44N2O/c1-3-17-39(18-4-1)42-23-14-27-46(36-42)59(47-28-15-26-45(37-47)49-33-16-22-40-19-7-8-29-48(40)49)54-34-12-11-30-50(54)43-24-13-25-44(35-43)53-38-55-56(52-32-10-9-31-51(52)53)58-57(60-55)41-20-5-2-6-21-41/h1-28,30-32,34,36-38,43,48-49H,29,33,35H2
InChIKeyGVLFPTDFSOOKFK-UHFFFAOYSA-N
XLogP15.46
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline with MolForge

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Related Compounds

4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline
CID 170424885
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-5-amine
CID 170424937
4-N-dibenzofuran-2-yl-6-N,6-N,2-triphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247586
N-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-5-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-5-yl]naphthalen-1-amine
CID 171410556
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123474
4-N-dibenzofuran-2-yl-6-N-naphthalen-1-yl-4-N,6-N,2-triphenyl-1,3-benzoxazole-4,6-diamine
CID 170247640
N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
CID 170122375
5-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-5-yl)-N-(3-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 171410602
N-cyclohexa-1,3-dien-1-yl-N-dibenzofuran-1-yl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 170395559
6-N-dibenzofuran-1-yl-4-N,4-N,6-N,2-tetraphenyl-1,3-benzoxazole-4,6-diamine
CID 170247666
4-N-dibenzofuran-2-yl-6-N-(9,9-dimethylfluoren-2-yl)-6-N,2-diphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247584
N-[2-[5-(9-cyclohexa-1,3-dien-1-yl-9-phenyl-1,2-dihydrofluoren-3-yl)cyclohexa-2,4-dien-1-yl]phenyl]-N-[3-(6,7-dihydrodibenzofuran-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 156827387

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline?
The IUPAC name of N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline (CID 170424878) is N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline.
What is the SMILES notation for N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline?
The canonical SMILES for N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline is C1=CCC2C(=C1)C=CCC2c1cccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C2C=CC=C(c3cc4oc(-c5ccccc5)nc4c4ccccc34)C2)c1.
What is the InChIKey of N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline?
The InChIKey is GVLFPTDFSOOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N2O/c1-3-17-39(18-4-1)42-23-14-27-46(36-42)59(47-28-15-26-45(37-47)49-33-16-22-40-19-7-8-29-48(40)49)54-34-12-11-30-50(54)43-24-13-25-44(35-43)53-38-55-56(52-32-10-9-31-51(52)53)58-57(60-55)41-20-5-2-6-21-41/h1-28,30-32,34,36-38,43,48-49H,29,33,35H2.
What are the key properties of N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline?
N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline has a molecular weight of 772.99 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,8,8a-tetrahydronaphthalen-1-yl)phenyl]-2-[5-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)cyclohexa-2,4-dien-1-yl]-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 170424878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).