5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine

C45H31N3O — CID 170410514

IUPAC5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine
SMILESc1ccc(-c2nc3cc(N(c4ccccc4)c4ccccc4)c4ccc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3o2)cc1
InChIInChI=1S/C45H31N3O/c1-6-16-32(17-7-1)45-46-41-31-42(48(36-22-12-4-13-23-36)37-24-14-5-15-25-37)40-28-26-33-30-38(27-29-39(33)43(40)44(41)49-45)47(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-31H
InChIKeyFDULRZLUTSJNTD-UHFFFAOYSA-N
MW629.76 g/mol
LogP12.74
Rot. Bonds7

About 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine

5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine (PubChem CID 170410514) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine.

Molecular Properties

Compound Name5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine
PubChem CID170410514
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine
SMILESc1ccc(-c2nc3cc(N(c4ccccc4)c4ccccc4)c4ccc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3o2)cc1
InChIInChI=1S/C45H31N3O/c1-6-16-32(17-7-1)45-46-41-31-42(48(36-22-12-4-13-23-36)37-24-14-5-15-25-37)40-28-26-33-30-38(27-29-39(33)43(40)44(41)49-45)47(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-31H
InChIKeyFDULRZLUTSJNTD-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

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-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
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
N-(4-dibenzofuran-4-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-5-amine
CID 177119804
5-N,5-N,7-N,2-tetraphenyl-7-N-(4-phenylphenyl)-1,3-benzoxazole-5,7-diamine
CID 170247879
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-6-amine
CID 177119663
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
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-dibenzofuran-3-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743053
7-N-naphthalen-2-yl-7-N,9-N,9-N,2-tetraphenylbenzo[g][1,3]benzoxazole-7,9-diamine
CID 170247961
5-phenyl-N-(4-phenylnaphthalen-1-yl)-N-(3-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 176631654
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine?
The IUPAC name of 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine (CID 170410514) is 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine.
What is the SMILES notation for 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine?
The canonical SMILES for 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine is c1ccc(-c2nc3cc(N(c4ccccc4)c4ccccc4)c4ccc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3o2)cc1.
What is the InChIKey of 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine?
The InChIKey is FDULRZLUTSJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-6-16-32(17-7-1)45-46-41-31-42(48(36-22-12-4-13-23-36)37-24-14-5-15-25-37)40-28-26-33-30-38(27-29-39(33)43(40)44(41)49-45)47(34-18-8-2-9-19-34)35-20-10-3-11-21-35/h1-31H.
What are the key properties of 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine?
5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-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 5-N,5-N,9-N,9-N,2-pentakis-phenylnaphtho[2,1-g][1,3]benzoxazole-5,9-diamine is sourced from PubChem (CID 170410514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).