N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine

C51H32N2O2 — CID 167123135

IUPACN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(N(c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c6ccccc6-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)40-19-11-12-22-46(40)53(37-25-23-34(24-26-37)43-31-36-17-7-8-18-39(36)41-20-9-10-21-42(41)43)38-27-29-47-44(32-38)49-48(54-47)30-28-45-50(49)55-51(52-45)35-15-5-2-6-16-35/h1-32H
InChIKeyQMPQEEGHFQVYRV-UHFFFAOYSA-N
MW704.83 g/mol
LogP14.50
Rot. Bonds6

About N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine

N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (PubChem CID 167123135) has the molecular formula C51H32N2O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
PubChem CID167123135
Molecular FormulaC51H32N2O2
Molecular Weight704.83 g/mol
Exact Mass704.25
IUPAC NameN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(N(c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c6ccccc6-c6ccccc6)cc5c4c3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)40-19-11-12-22-46(40)53(37-25-23-34(24-26-37)43-31-36-17-7-8-18-39(36)41-20-9-10-21-42(41)43)38-27-29-47-44(32-38)49-48(54-47)30-28-45-50(49)55-51(52-45)35-15-5-2-6-16-35/h1-32H
InChIKeyQMPQEEGHFQVYRV-UHFFFAOYSA-N
XLogP14.50
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 514.50
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-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122974
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167124386
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128
N-dibenzofuran-1-yl-2-phenyl-N-[4-(2-phenylphenyl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167124589
3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162770449
2,7-diphenyl-N-(4-phenylphenyl)-N-[2-(2-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112808
N-(2-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 174319667
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128133
N-dibenzofuran-1-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124429
2-naphthalen-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167124926
N-(4-dibenzofuran-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167123196
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124553

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (CID 167123135) is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is c1ccc(-c2nc3ccc4oc5ccc(N(c6ccc(-c7cc8ccccc8c8ccccc78)cc6)c6ccccc6-c6ccccc6)cc5c4c3o2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The InChIKey is QMPQEEGHFQVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)40-19-11-12-22-46(40)53(37-25-23-34(24-26-37)43-31-36-17-7-8-18-39(36)41-20-9-10-21-42(41)43)38-27-29-47-44(32-38)49-48(54-47)30-28-45-50(49)55-51(52-45)35-15-5-2-6-16-35/h1-32H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine has a molecular weight of 704.83 g/mol, XLogP of 14.50, 6 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)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is sourced from PubChem (CID 167123135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).