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

C45H28N2O2 — CID 167123128

IUPACN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)30-17-19-34(20-18-30)47(35-21-23-38-33(27-35)16-15-31-11-7-8-14-37(31)38)36-22-25-41-39(28-36)43-42(48-41)26-24-40-44(43)49-45(46-40)32-12-5-2-6-13-32/h1-28H
InChIKeyIZDAOKOYBWEHDQ-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.84
Rot. Bonds5

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

N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (PubChem CID 167123128) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
PubChem CID167123128
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)30-17-19-34(20-18-30)47(35-21-23-38-33(27-35)16-15-31-11-7-8-14-37(31)38)36-22-25-41-39(28-36)43-42(48-41)26-24-40-44(43)49-45(46-40)32-12-5-2-6-13-32/h1-28H
InChIKeyIZDAOKOYBWEHDQ-UHFFFAOYSA-N
XLogP12.84
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 512.84
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

N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122976
N-dibenzofuran-2-yl-N-phenanthren-2-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053168
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167124665
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124553
N,N-di(dibenzofuran-3-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167125004
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 167123049
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 171736391
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269
N-dibenzofuran-2-yl-2-phenyl-N-(7-phenylnaphthalen-2-yl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053230

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine (CID 167123128) is N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The canonical SMILES for N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6nc(-c7ccccc7)oc6c5c4c3)cc2)cc1.
What is the InChIKey of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
The InChIKey is IZDAOKOYBWEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)30-17-19-34(20-18-30)47(35-21-23-38-33(27-35)16-15-31-11-7-8-14-37(31)38)36-22-25-41-39(28-36)43-42(48-41)26-24-40-44(43)49-45(46-40)32-12-5-2-6-13-32/h1-28H.
What are the key properties of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine?
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine has a molecular weight of 628.73 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine is sourced from PubChem (CID 167123128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).