N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline

C49H32N2O — CID 170122375

IUPACN,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
SMILESc1ccc(-c2nc3c(ccc4c5ccc6ccc(-c7cccc(N(c8ccccc8)c8ccccc8-c8ccccc8)c7)cc6c5ccc43)o2)cc1
InChIInChI=1S/C49H32N2O/c1-4-13-33(14-5-1)40-21-10-11-22-46(40)51(38-18-8-3-9-19-38)39-20-12-17-36(31-39)37-24-23-34-25-26-41-42-29-30-47-48(44(42)28-27-43(41)45(34)32-37)50-49(52-47)35-15-6-2-7-16-35/h1-32H
InChIKeyOYZHLHMPYGMINC-UHFFFAOYSA-N
MW664.81 g/mol
LogP13.76
Rot. Bonds6

About N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline

N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline (PubChem CID 170122375) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline.

Molecular Properties

Compound NameN,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
PubChem CID170122375
Molecular FormulaC49H32N2O
Molecular Weight664.81 g/mol
Exact Mass664.25
IUPAC NameN,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
SMILESc1ccc(-c2nc3c(ccc4c5ccc6ccc(-c7cccc(N(c8ccccc8)c8ccccc8-c8ccccc8)c7)cc6c5ccc43)o2)cc1
InChIInChI=1S/C49H32N2O/c1-4-13-33(14-5-1)40-21-10-11-22-46(40)51(38-18-8-3-9-19-38)39-20-12-17-36(31-39)37-24-23-34-25-26-41-42-29-30-47-48(44(42)28-27-43(41)45(34)32-37)50-49(52-47)35-15-6-2-7-16-35/h1-32H
InChIKeyOYZHLHMPYGMINC-UHFFFAOYSA-N
XLogP13.76
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-naphthalen-2-ylbenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 171410331
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(2-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119483
N,4-diphenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170026606
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-(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-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 170028823
N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-7-amine
CID 167124876
N-[4-(2-dibenzofuran-3-yl-1,3-benzoxazol-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-phenylaniline
CID 176785926
N-naphthalen-1-yl-2,7-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177112477
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167123146
3-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-4-yl)phenyl]aniline
CID 176785495
N-(3-naphthalen-1-ylphenyl)-5-phenyl-N-(2-phenylphenyl)-6-oxa-4-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16,18,20-decaen-15-amine
CID 176631223

Frequently Asked Questions

What is the IUPAC name of N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline?
The IUPAC name of N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline (CID 170122375) is N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline.
What is the SMILES notation for N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline?
The canonical SMILES for N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline is c1ccc(-c2nc3c(ccc4c5ccc6ccc(-c7cccc(N(c8ccccc8)c8ccccc8-c8ccccc8)c7)cc6c5ccc43)o2)cc1.
What is the InChIKey of N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline?
The InChIKey is OYZHLHMPYGMINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-4-13-33(14-5-1)40-21-10-11-22-46(40)51(38-18-8-3-9-19-38)39-20-12-17-36(31-39)37-24-23-34-25-26-41-42-29-30-47-48(44(42)28-27-43(41)45(34)32-37)50-49(52-47)35-15-6-2-7-16-35/h1-32H.
What are the key properties of N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline?
N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline has a molecular weight of 664.81 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline is sourced from PubChem (CID 170122375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).