N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine

C39H24N2O2 — CID 167128970

IUPACN-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
SMILESc1ccc(-c2nc3cc4c(oc5ccccc54)c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3o2)cc1
InChIInChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-33-24-32-31-21-11-12-22-35(31)42-37(32)36(38(33)43-39)41(27-16-5-2-6-17-27)34-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)34/h1-24H
InChIKeyUVAFZFHMYQZUMM-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-10-amine

N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine (PubChem CID 167128970) 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-10-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
PubChem CID167128970
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-10-amine
SMILESc1ccc(-c2nc3cc4c(oc5ccccc54)c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3o2)cc1
InChIInChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-33-24-32-31-21-11-12-22-35(31)42-37(32)36(38(33)43-39)41(27-16-5-2-6-17-27)34-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)34/h1-24H
InChIKeyUVAFZFHMYQZUMM-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,N,2-triphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167127377
N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
CID 167123789
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167127343
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167128377
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167129252
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-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-6-amine
CID 177119663
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167129313
5-N-dibenzofuran-4-yl-5-N,7-N,7-N,2-tetraphenyl-1,3-benzoxazole-5,7-diamine
CID 170247817
N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine
CID 170299847
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167128971
N,2,4-triphenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167128468

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine?
The IUPAC name of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine (CID 167128970) is N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine.
What is the SMILES notation for N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine?
The canonical SMILES for N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine is c1ccc(-c2nc3cc4c(oc5ccccc54)c(N(c4ccccc4)c4cc5ccccc5c5ccccc45)c3o2)cc1.
What is the InChIKey of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine?
The InChIKey is UVAFZFHMYQZUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2/c1-3-13-25(14-4-1)39-40-33-24-32-31-21-11-12-22-35(31)42-37(32)36(38(33)43-39)41(27-16-5-2-6-17-27)34-23-26-15-7-8-18-28(26)29-19-9-10-20-30(29)34/h1-24H.
What are the key properties of N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine?
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-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-10-amine is sourced from PubChem (CID 167128970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).