2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline

C57H38N2O — CID 171410331

IUPAC2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3cccc(-c4ccc5ccc6oc(-c7ccc8ccccc8c7)nc6c5c4)c3)cc2)cc1
InChIInChI=1S/C57H38N2O/c1-3-15-40(16-4-1)50-22-9-10-23-51(50)41-30-33-49(34-31-41)59(48-20-5-2-6-21-48)54-25-12-11-24-52(54)46-19-13-18-44(36-46)45-28-27-42-32-35-55-56(53(42)38-45)58-57(60-55)47-29-26-39-14-7-8-17-43(39)37-47/h1-38H
InChIKeyXMSZBCAYWPMNQE-UHFFFAOYSA-N
MW766.94 g/mol
LogP15.94
Rot. Bonds8

About 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline

2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 171410331) has the molecular formula C57H38N2O and a molecular weight of 766.94 g/mol. Its IUPAC name is 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID171410331
Molecular FormulaC57H38N2O
Molecular Weight766.94 g/mol
Exact Mass766.30
IUPAC Name2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3cccc(-c4ccc5ccc6oc(-c7ccc8ccccc8c7)nc6c5c4)c3)cc2)cc1
InChIInChI=1S/C57H38N2O/c1-3-15-40(16-4-1)50-22-9-10-23-51(50)41-30-33-49(34-31-41)59(48-20-5-2-6-21-48)54-25-12-11-24-52(54)46-19-13-18-44(36-46)45-28-27-42-32-35-55-56(53(42)38-45)58-57(60-55)47-29-26-39-14-7-8-17-43(39)37-47/h1-38H
InChIKeyXMSZBCAYWPMNQE-UHFFFAOYSA-N
XLogP15.94
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
CID 170122375
2-naphthalen-2-yl-N-(6-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-9-amine
CID 171410426
9-benzo[e][1,3]benzoxazol-2-yl-N-(2-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
CID 177081954
N-[3-(2-naphthalen-2-ylbenzo[g][1,3]benzoxazol-8-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-2-phenylaniline
CID 171410352
N,4-diphenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170026606
N-[4-(2-dibenzofuran-3-yl-1,3-benzoxazol-4-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphthalen-1-amine
CID 176785731
2-dibenzofuran-2-yl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167325244
N-(3-naphthalen-2-ylphenyl)-N-[4-(2-naphthalen-2-ylphenyl)phenyl]-2-(4-phenylphenyl)aniline
CID 167271677
3-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]aniline
CID 176785495
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
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-7-amine
CID 170395135
N-[4-(2-dibenzofuran-3-yl-1,3-benzoxazol-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-phenylaniline
CID 176785926

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline (CID 171410331) is 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3cccc(-c4ccc5ccc6oc(-c7ccc8ccccc8c7)nc6c5c4)c3)cc2)cc1.
What is the InChIKey of 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is XMSZBCAYWPMNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2O/c1-3-15-40(16-4-1)50-22-9-10-23-51(50)41-30-33-49(34-31-41)59(48-20-5-2-6-21-48)54-25-12-11-24-52(54)46-19-13-18-44(36-46)45-28-27-42-32-35-55-56(53(42)38-45)58-57(60-55)47-29-26-39-14-7-8-17-43(39)37-47/h1-38H.
What are the key properties of 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline?
2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 766.94 g/mol, XLogP of 15.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171410331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).