3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline

C65H46N2O — CID 170424921

IUPAC3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
SMILESC1=C(c2ccc(-c3ccccc3)cc2)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3c2ccc2oc(-c4ccc(-c5ccccc5)cc4)nc23)c(-c2ccccc2)c1
InChIInChI=1S/C65H46N2O/c1-5-15-45(16-6-1)48-27-29-51(30-28-48)54-23-13-24-56(43-54)67(55-37-35-50(36-38-55)47-19-9-3-10-20-47)57-39-40-60(62(44-57)52-21-11-4-12-22-52)58-25-14-26-61-59(58)41-42-63-64(61)66-65(68-63)53-33-31-49(32-34-53)46-17-7-2-8-18-46/h1-12,14-22,24-44H,13,23H2
InChIKeyBFTGGNLAWAFMNN-UHFFFAOYSA-N
MW871.10 g/mol
LogP17.88
Rot. Bonds10

About 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline

3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 170424921) has the molecular formula C65H46N2O and a molecular weight of 871.10 g/mol. Its IUPAC name is 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound Name3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
PubChem CID170424921
Molecular FormulaC65H46N2O
Molecular Weight871.10 g/mol
Exact Mass870.36
IUPAC Name3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
SMILESC1=C(c2ccc(-c3ccccc3)cc2)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3c2ccc2oc(-c4ccc(-c5ccccc5)cc4)nc23)c(-c2ccccc2)c1
InChIInChI=1S/C65H46N2O/c1-5-15-45(16-6-1)48-27-29-51(30-28-48)54-23-13-24-56(43-54)67(55-37-35-50(36-38-55)47-19-9-3-10-20-47)57-39-40-60(62(44-57)52-21-11-4-12-22-52)58-25-14-26-61-59(58)41-42-63-64(61)66-65(68-63)53-33-31-49(32-34-53)46-17-7-2-8-18-46/h1-12,14-22,24-44H,13,23H2
InChIKeyBFTGGNLAWAFMNN-UHFFFAOYSA-N
XLogP17.88
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 167123298
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123759
N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
CID 170122375
N,4-diphenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170026606
N-(4-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123180
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
N,2,7-triphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177112601
N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177112477
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-1-amine
CID 167125131
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167123146
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]dibenzofuran-3-amine
CID 176785595
N-[4-(2-dibenzofuran-1-yl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 167125406

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline (CID 170424921) is 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline is C1=C(c2ccc(-c3ccccc3)cc2)CCC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3c2ccc2oc(-c4ccc(-c5ccccc5)cc4)nc23)c(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is BFTGGNLAWAFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2O/c1-5-15-45(16-6-1)48-27-29-51(30-28-48)54-23-13-24-56(43-54)67(55-37-35-50(36-38-55)47-19-9-3-10-20-47)57-39-40-60(62(44-57)52-21-11-4-12-22-52)58-25-14-26-61-59(58)41-42-63-64(61)66-65(68-63)53-33-31-49(32-34-53)46-17-7-2-8-18-46/h1-12,14-22,24-44H,13,23H2.
What are the key properties of 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline?
3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 871.10 g/mol, XLogP of 17.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(4-phenylphenyl)-4-[2-(4-phenylphenyl)benzo[e][1,3]benzoxazol-6-yl]-N-[5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 170424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).