N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine

C45H28N2O2 — CID 170776770

IUPACN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2nc3cc4oc5cc(N(c6ccccc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)ccc5c4cc3o2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-11-30(12-4-1)45-46-41-28-43-40(27-44(41)49-45)38-24-23-34(26-42(38)48-43)47(32-14-5-2-6-15-32)33-21-19-29(20-22-33)39-25-31-13-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-28H
InChIKeyMIVBRRRCOBBNJB-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.84
Rot. Bonds5

About N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine

N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (PubChem CID 170776770) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
PubChem CID170776770
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2nc3cc4oc5cc(N(c6ccccc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)ccc5c4cc3o2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-11-30(12-4-1)45-46-41-28-43-40(27-44(41)49-45)38-24-23-34(26-42(38)48-43)47(32-14-5-2-6-15-32)33-21-19-29(20-22-33)39-25-31-13-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-28H
InChIKeyMIVBRRRCOBBNJB-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'}

Analyze N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine with MolForge

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Related Compounds

N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
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
N-(4-naphthalen-1-ylphenyl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167127303
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167127159
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167128856
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-2-amine
CID 167127808
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]dibenzofuran-3-amine
CID 170776922
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine
CID 167129332
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128562
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
2-phenyl-N-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167127385
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 156577441

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (CID 170776770) is N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is c1ccc(-c2nc3cc4oc5cc(N(c6ccccc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)ccc5c4cc3o2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The InChIKey is MIVBRRRCOBBNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-11-30(12-4-1)45-46-41-28-43-40(27-44(41)49-45)38-24-23-34(26-42(38)48-43)47(32-14-5-2-6-15-32)33-21-19-29(20-22-33)39-25-31-13-7-8-16-35(31)36-17-9-10-18-37(36)39/h1-28H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-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-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 170776770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).