N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine

C39H24N2O2 — CID 167128377

IUPACN-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1
InChIInChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-37-35(43-39)24-34-36(31-21-11-12-22-33(31)42-34)38(37)41(27-16-5-2-6-17-27)32-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)32/h1-24H
InChIKeyAZXNNEBFSBETJG-UHFFFAOYSA-N
MW552.63 g/mol
LogP11.17
Rot. Bonds4

About N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine

N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine (PubChem CID 167128377) has the molecular formula C39H24N2O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
PubChem CID167128377
Molecular FormulaC39H24N2O2
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC NameN-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1
InChIInChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-37-35(43-39)24-34-36(31-21-11-12-22-33(31)42-34)38(37)41(27-16-5-2-6-17-27)32-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)32/h1-24H
InChIKeyAZXNNEBFSBETJG-UHFFFAOYSA-N
XLogP11.17
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 511.17
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,2-diphenyl-N-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167129776
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167129154
N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167127574
3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 170776899
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167128627
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167128970
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 167128436
6-N-dibenzofuran-1-yl-4-N,4-N,6-N,2-tetraphenyl-1,3-benzoxazole-4,6-diamine
CID 170247666
6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine
CID 90262487
N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
CID 167128625
N-(9,9-dimethylfluoren-4-yl)-N-(3-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167129070
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167128442

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine?
The IUPAC name of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine (CID 167128377) is N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine.
What is the SMILES notation for N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine?
The canonical SMILES for N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine is c1ccc(-c2nc3c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c4c(cc3o2)oc2ccccc24)cc1.
What is the InChIKey of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine?
The InChIKey is AZXNNEBFSBETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-37-35(43-39)24-34-36(31-21-11-12-22-33(31)42-34)38(37)41(27-16-5-2-6-17-27)32-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)32/h1-24H.
What are the key properties of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine?
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine has a molecular weight of 552.63 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine is sourced from PubChem (CID 167128377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).