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

C49H33N3O — CID 171747409

IUPAC3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccc(-c3nc4c5ccccc5c5ccccc5c4o3)cc2)c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C49H33N3O/c1-3-16-37(17-4-1)51(40-20-13-21-41(33-40)52(38-18-5-2-6-19-38)42-31-26-34-14-7-8-15-36(34)32-42)39-29-27-35(28-30-39)49-50-47-45-24-11-9-22-43(45)44-23-10-12-25-46(44)48(47)53-49/h1-33H
InChIKeyLYXPYQHAVSHXPR-UHFFFAOYSA-N
MW679.82 g/mol
LogP13.89
Rot. Bonds7

About 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

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 (PubChem CID 171747409) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID171747409
Molecular FormulaC49H33N3O
Molecular Weight679.82 g/mol
Exact Mass679.26
IUPAC Name3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccc(-c3nc4c5ccccc5c5ccccc5c4o3)cc2)c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C49H33N3O/c1-3-16-37(17-4-1)51(40-20-13-21-41(33-40)52(38-18-5-2-6-19-38)42-31-26-34-14-7-8-15-36(34)32-42)39-29-27-35(28-30-39)49-50-47-45-24-11-9-22-43(45)44-23-10-12-25-46(44)48(47)53-49/h1-33H
InChIKeyLYXPYQHAVSHXPR-UHFFFAOYSA-N
XLogP13.89
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 513.89
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-naphthalen-2-yl-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)naphthalen-2-amine
CID 171747678
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
N,N-diphenyl-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]oxazol-5-amine
CID 171747533
N,N,4-triphenyl-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 170122328
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
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
3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
CID 171417102
N,4-diphenyl-N-(3-phenylphenyl)-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-19-amine
CID 170122266
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167123146
N-phenyl-N-[4-(8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-13-yl)phenyl]phenanthren-2-amine
CID 177089746
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 177089709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(-c3nc4c5ccccc5c5ccccc5c4o3)cc2)c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is LYXPYQHAVSHXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-3-16-37(17-4-1)51(40-20-13-21-41(33-40)52(38-18-5-2-6-19-38)42-31-26-34-14-7-8-15-36(34)32-42)39-29-27-35(28-30-39)49-50-47-45-24-11-9-22-43(45)44-23-10-12-25-46(44)48(47)53-49/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 679.82 g/mol, XLogP of 13.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171747409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).