N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine

C45H30N2OS — CID 174319202

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine
SMILESc1ccc(C2Nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c4c3O2)cc1
InChIInChI=1S/C45H30N2OS/c1-3-11-30(12-4-1)45-46-40-26-23-29-21-22-32-28-35(24-25-36(32)42(29)43(40)48-45)47(33-14-5-2-6-15-33)34-16-9-13-31(27-34)37-18-10-19-39-38-17-7-8-20-41(38)49-44(37)39/h1-28,45-46H
InChIKeyRIJWGYOYLADKCQ-UHFFFAOYSA-N
MW646.82 g/mol
LogP13.00
Rot. Bonds5

About N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine

N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine (PubChem CID 174319202) has the molecular formula C45H30N2OS and a molecular weight of 646.82 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine
PubChem CID174319202
Molecular FormulaC45H30N2OS
Molecular Weight646.82 g/mol
Exact Mass646.21
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine
SMILESc1ccc(C2Nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c4c3O2)cc1
InChIInChI=1S/C45H30N2OS/c1-3-11-30(12-4-1)45-46-40-26-23-29-21-22-32-28-35(24-25-36(32)42(29)43(40)48-45)47(33-14-5-2-6-15-33)34-16-9-13-31(27-34)37-18-10-19-39-38-17-7-8-20-41(38)49-44(37)39/h1-28,45-46H
InChIKeyRIJWGYOYLADKCQ-UHFFFAOYSA-N
XLogP13.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 513.00
H-Bond Donors ≤ 51
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-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 174319615
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 159997970
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine (CID 174319202) is N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine is c1ccc(C2Nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c4c3O2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine?
The InChIKey is RIJWGYOYLADKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2OS/c1-3-11-30(12-4-1)45-46-40-26-23-29-21-22-32-28-35(24-25-36(32)42(29)43(40)48-45)47(33-14-5-2-6-15-33)34-16-9-13-31(27-34)37-18-10-19-39-38-17-7-8-20-41(38)49-44(37)39/h1-28,45-46H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine has a molecular weight of 646.82 g/mol, XLogP of 13.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazol-9-amine is sourced from PubChem (CID 174319202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).