N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline

C57H36N2O2 — CID 170776795

IUPACN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5oc6cc7oc(-c8ccccc8)nc7cc6c5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C57H36N2O2/c1-3-12-37(13-4-1)41-17-11-18-46(32-41)59(45-29-24-39(25-30-45)50-34-43-16-7-8-19-47(43)48-20-9-10-21-49(48)50)44-27-22-38(23-28-44)42-26-31-54-51(33-42)52-35-53-56(36-55(52)60-54)61-57(58-53)40-14-5-2-6-15-40/h1-36H
InChIKeyIBGRQZYOYGYECG-UHFFFAOYSA-N
MW780.93 g/mol
LogP16.17
Rot. Bonds7

About N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline

N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline (PubChem CID 170776795) has the molecular formula C57H36N2O2 and a molecular weight of 780.93 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
PubChem CID170776795
Molecular FormulaC57H36N2O2
Molecular Weight780.93 g/mol
Exact Mass780.28
IUPAC NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5oc6cc7oc(-c8ccccc8)nc7cc6c5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C57H36N2O2/c1-3-12-37(13-4-1)41-17-11-18-46(32-41)59(45-29-24-39(25-30-45)50-34-43-16-7-8-19-47(43)48-20-9-10-21-49(48)50)44-27-22-38(23-28-44)42-26-31-54-51(33-42)52-35-53-56(36-55(52)60-54)61-57(58-53)40-14-5-2-6-15-40/h1-36H
InChIKeyIBGRQZYOYGYECG-UHFFFAOYSA-N
XLogP16.17
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128243
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167127103
3-naphthalen-2-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167130080
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770
N-phenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167128103
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167127255
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128562
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170776807
N-(4-naphthalen-1-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167127200
N-(4-naphthalen-1-ylphenyl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167127303
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167127101
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]naphthalen-2-amine
CID 167128270

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline (CID 170776795) is N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline is c1ccc(-c2cccc(N(c3ccc(-c4ccc5oc6cc7oc(-c8ccccc8)nc7cc6c5c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline?
The InChIKey is IBGRQZYOYGYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2O2/c1-3-12-37(13-4-1)41-17-11-18-46(32-41)59(45-29-24-39(25-30-45)50-34-43-16-7-8-19-47(43)48-20-9-10-21-49(48)50)44-27-22-38(23-28-44)42-26-31-54-51(33-42)52-35-53-56(36-55(52)60-54)61-57(58-53)40-14-5-2-6-15-40/h1-36H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline?
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline has a molecular weight of 780.93 g/mol, XLogP of 16.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline is sourced from PubChem (CID 170776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).