3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

C51H33N3O2 — CID 171747487

IUPAC3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4nc5c6ccccc6c6ccccc6c5o4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C51H33N3O2/c1-3-16-35(17-4-1)53(36-18-5-2-6-19-36)38-21-14-22-39(32-38)54(40-29-30-48-46(33-40)43-25-11-12-28-47(43)55-48)37-20-13-15-34(31-37)51-52-49-44-26-9-7-23-41(44)42-24-8-10-27-45(42)50(49)56-51/h1-33H
InChIKeyCMUKMHJDEVDBFO-UHFFFAOYSA-N
MW719.84 g/mol
LogP14.64
Rot. Bonds7

About 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 171747487) has the molecular formula C51H33N3O2 and a molecular weight of 719.84 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID171747487
Molecular FormulaC51H33N3O2
Molecular Weight719.84 g/mol
Exact Mass719.26
IUPAC Name3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4nc5c6ccccc6c6ccccc6c5o4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C51H33N3O2/c1-3-16-35(17-4-1)53(36-18-5-2-6-19-36)38-21-14-22-39(32-38)54(40-29-30-48-46(33-40)43-25-11-12-28-47(43)55-48)37-20-13-15-34(31-37)51-52-49-44-26-9-7-23-41(44)42-24-8-10-27-45(42)50(49)56-51/h1-33H
InChIKeyCMUKMHJDEVDBFO-UHFFFAOYSA-N
XLogP14.64
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-N-dibenzofuran-2-yl-1-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747502
2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine
CID 171747477
N,N-diphenyl-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]oxazol-5-amine
CID 171747533
N-dibenzofuran-2-yl-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-18-amine
CID 170122319
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
4-N,7-N-di(dibenzofuran-2-yl)-4-N,7-N,2-triphenylbenzo[g][1,3]benzoxazole-4,7-diamine
CID 170248031
N-dibenzofuran-3-yl-4-phenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122349
3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747409
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123459
3-N-[3-(N-dibenzofuran-2-yl-3-dibenzofuran-4-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 134198198
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124553
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123474

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (CID 171747487) is 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4nc5c6ccccc6c6ccccc6c5o4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is CMUKMHJDEVDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O2/c1-3-16-35(17-4-1)53(36-18-5-2-6-19-36)38-21-14-22-39(32-38)54(40-29-30-48-46(33-40)43-25-11-12-28-47(43)55-48)37-20-13-15-34(31-37)51-52-49-44-26-9-7-23-41(44)42-24-8-10-27-45(42)50(49)56-51/h1-33H.
What are the key properties of 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 719.84 g/mol, XLogP of 14.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 171747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).