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

C45H28N2O2 — CID 167124652

IUPACN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)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)36-22-24-40-39(28-36)43-41(48-40)25-26-42-44(43)46-45(49-42)32-12-5-2-6-13-32/h1-28H
InChIKeyKQMXMNFMLZYZLJ-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.84
Rot. Bonds5

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

N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine (PubChem CID 167124652) 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[3,2-e][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
PubChem CID167124652
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)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)36-22-24-40-39(28-36)43-41(48-40)25-26-42-44(43)46-45(49-42)32-12-5-2-6-13-32/h1-28H
InChIKeyKQMXMNFMLZYZLJ-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-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167124585
N,N-di(dibenzofuran-3-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123462
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119498
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123459
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167123146
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123474
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(dibenzothiophen-3-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123968
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122976
N-(3-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-9-amine
CID 174319290
N,2,7-triphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177112601

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine?
The IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine (CID 167124652) is N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine?
The canonical SMILES for N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4oc5ccc6oc(-c7ccccc7)nc6c5c4c3)cc2)cc1.
What is the InChIKey of N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine?
The InChIKey is KQMXMNFMLZYZLJ-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)36-22-24-40-39(28-36)43-41(48-40)25-26-42-44(43)46-45(49-42)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[3,2-e][1,3]benzoxazol-9-amine?
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][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[3,2-e][1,3]benzoxazol-9-amine is sourced from PubChem (CID 167124652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).