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

C49H34N2O2 — CID 167123298

IUPACN-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
SMILESC1=CC(N(c2ccc(-c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)=CCC1
InChIInChI=1S/C49H34N2O2/c1-4-12-34(13-5-1)41-18-10-11-19-42(41)35-22-27-40(28-23-35)51(38-16-8-3-9-17-38)39-25-20-33(21-26-39)37-24-29-44-43(32-37)47-45(52-44)30-31-46-48(47)50-49(53-46)36-14-6-2-7-15-36/h1-2,4-8,10-32H,3,9H2
InChIKeyHHANIZXBDXBFTF-UHFFFAOYSA-N
MW682.82 g/mol
LogP13.77
Rot. Bonds7

About 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

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 (PubChem CID 167123298) has the molecular formula C49H34N2O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID167123298
Molecular FormulaC49H34N2O2
Molecular Weight682.82 g/mol
Exact Mass682.26
IUPAC NameN-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
SMILESC1=CC(N(c2ccc(-c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)=CCC1
InChIInChI=1S/C49H34N2O2/c1-4-12-34(13-5-1)41-18-10-11-19-42(41)35-22-27-40(28-23-35)51(38-16-8-3-9-17-38)39-25-20-33(21-26-39)37-24-29-44-43(32-37)47-45(52-44)30-31-46-48(47)50-49(53-46)36-14-6-2-7-15-36/h1-2,4-8,10-32H,3,9H2
InChIKeyHHANIZXBDXBFTF-UHFFFAOYSA-N
XLogP13.77
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-dibenzofuran-1-yl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 167125406
N-cyclohexa-1,5-dien-1-yl-N-phenyl-4-[2-[2-[4-(5-propyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]aniline
CID 91406823
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123759
N,4-diphenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170026606
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119498
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
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123459
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
N-(4-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123180
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167124585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC(N(c2ccc(-c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)=CCC1.
What is the InChIKey of 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?
The InChIKey is HHANIZXBDXBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O2/c1-4-12-34(13-5-1)41-18-10-11-19-42(41)35-22-27-40(28-23-35)51(38-16-8-3-9-17-38)39-25-20-33(21-26-39)37-24-29-44-43(32-37)47-45(52-44)30-31-46-48(47)50-49(53-46)36-14-6-2-7-15-36/h1-2,4-8,10-32H,3,9H2.
What are the key properties of 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?
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 has a molecular weight of 682.82 g/mol, XLogP of 13.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167123298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).