7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine

C45H31N3O — CID 170247961

IUPAC7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine
SMILESc1ccc(-c2nc3ccc4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccccc5)c4c3o2)cc1
InChIInChI=1S/C45H31N3O/c1-5-16-33(17-6-1)45-46-41-28-26-35-30-40(47(36-19-7-2-8-20-36)39-27-25-32-15-13-14-18-34(32)29-39)31-42(43(35)44(41)49-45)48(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-31H
InChIKeyMWRJTJRHYHGVBT-UHFFFAOYSA-N
MW629.76 g/mol
LogP12.74
Rot. Bonds7

About 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine

7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine (PubChem CID 170247961) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine.

Molecular Properties

Compound Name7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine
PubChem CID170247961
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine
SMILESc1ccc(-c2nc3ccc4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccccc5)c4c3o2)cc1
InChIInChI=1S/C45H31N3O/c1-5-16-33(17-6-1)45-46-41-28-26-35-30-40(47(36-19-7-2-8-20-36)39-27-25-32-15-13-14-18-34(32)29-39)31-42(43(35)44(41)49-45)48(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-31H
InChIKeyMWRJTJRHYHGVBT-UHFFFAOYSA-N
XLogP12.74
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 155473984
5-N,5-N,7-N,2-tetraphenyl-7-N-(4-phenylphenyl)-1,3-benzoxazole-5,7-diamine
CID 170247879
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112
N-(4-naphthalen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631252
1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417056
N-(4-naphthalen-2-ylphenyl)-N,2,7-triphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112892
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-8-yl)benzene-1,3-diamine
CID 171416971
5-N-dibenzofuran-4-yl-7-N-naphthalen-2-yl-7-N,2-diphenyl-5-N-(4-phenylphenyl)-1,3-benzoxazole-5,7-diamine
CID 170247788
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
N,N,2-tris(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-amine
CID 155473991
5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine
CID 170410514

Frequently Asked Questions

What is the IUPAC name of 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine?
The IUPAC name of 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine (CID 170247961) is 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine.
What is the SMILES notation for 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine?
The canonical SMILES for 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine is c1ccc(-c2nc3ccc4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccccc5)c4c3o2)cc1.
What is the InChIKey of 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine?
The InChIKey is MWRJTJRHYHGVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-5-16-33(17-6-1)45-46-41-28-26-35-30-40(47(36-19-7-2-8-20-36)39-27-25-32-15-13-14-18-34(32)29-39)31-42(43(35)44(41)49-45)48(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-31H.
What are the key properties of 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine?
7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine has a molecular weight of 629.76 g/mol, XLogP of 12.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine is sourced from PubChem (CID 170247961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).