9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine

C53H32N2O2 — CID 177081908

IUPAC9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)oc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)c2)cc1
InChIInChI=1S/C53H32N2O2/c1-2-10-33(11-3-1)36-14-8-15-38(30-36)55(39-23-27-42-37(31-39)21-26-44-41-16-6-4-12-34(41)20-25-45(42)44)40-24-28-46-50(32-40)56-48-19-9-18-47(51(46)48)53-54-52-43-17-7-5-13-35(43)22-29-49(52)57-53/h1-32H
InChIKeyIHNFPJWXUSAJTQ-UHFFFAOYSA-N
MW728.85 g/mol
LogP15.14
Rot. Bonds5

About 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine

9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 177081908) has the molecular formula C53H32N2O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
PubChem CID177081908
Molecular FormulaC53H32N2O2
Molecular Weight728.85 g/mol
Exact Mass728.25
IUPAC Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)oc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)c2)cc1
InChIInChI=1S/C53H32N2O2/c1-2-10-33(11-3-1)36-14-8-15-38(30-36)55(39-23-27-42-37(31-39)21-26-44-41-16-6-4-12-34(41)20-25-45(42)44)40-24-28-46-50(32-40)56-48-19-9-18-47(51(46)48)53-54-52-43-17-7-5-13-35(43)22-29-49(52)57-53/h1-32H
InChIKeyIHNFPJWXUSAJTQ-UHFFFAOYSA-N
XLogP15.14
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 515.14
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

9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177081499
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-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-(9-benzo[e][1,3]benzoxazol-2-yldibenzofuran-3-yl)-N-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081271
9-benzo[e][1,3]benzoxazol-2-yl-N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177081245
9-benzo[e][1,3]benzoxazol-2-yl-N-(2-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
CID 177081954
N-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170140386
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123474
9-benzo[g][1,3]benzoxazol-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081895
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
9-benzo[f][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 177082281
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-3-(4-phenanthren-2-ylphenyl)aniline
CID 176810219

Frequently Asked Questions

What is the IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine (CID 177081908) is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2cccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3ccc4c(c3)oc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)c2)cc1.
What is the InChIKey of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is IHNFPJWXUSAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O2/c1-2-10-33(11-3-1)36-14-8-15-38(30-36)55(39-23-27-42-37(31-39)21-26-44-41-16-6-4-12-34(41)20-25-45(42)44)40-24-28-46-50(32-40)56-48-19-9-18-47(51(46)48)53-54-52-43-17-7-5-13-35(43)22-29-49(52)57-53/h1-32H.
What are the key properties of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine?
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 728.85 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 177081908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).