N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine

C45H30N2OS — CID 174319615

IUPACN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
SMILESc1ccc(C2Nc3c(ccc4ccc5ccc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)cc5c34)O2)cc1
InChIInChI=1S/C45H30N2OS/c1-3-10-31(11-4-1)45-46-44-40(48-45)24-21-30-19-18-29-20-23-36(28-38(29)43(30)44)47(34-13-5-2-6-14-34)35-15-9-12-32(26-35)33-22-25-42-39(27-33)37-16-7-8-17-41(37)49-42/h1-28,45-46H
InChIKeyLYRGDIIMSOPVAT-UHFFFAOYSA-N
MW646.82 g/mol
LogP13.00
Rot. Bonds5

About N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine

N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine (PubChem CID 174319615) has the molecular formula C45H30N2OS and a molecular weight of 646.82 g/mol. Its IUPAC name is N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
PubChem CID174319615
Molecular FormulaC45H30N2OS
Molecular Weight646.82 g/mol
Exact Mass646.21
IUPAC NameN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
SMILESc1ccc(C2Nc3c(ccc4ccc5ccc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)cc5c34)O2)cc1
InChIInChI=1S/C45H30N2OS/c1-3-10-31(11-4-1)45-46-44-40(48-45)24-21-30-19-18-29-20-23-36(28-38(29)43(30)44)47(34-13-5-2-6-14-34)35-15-9-12-32(26-35)33-22-25-42-39(27-33)37-16-7-8-17-41(37)49-42/h1-28,45-46H
InChIKeyLYRGDIIMSOPVAT-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'}

Analyze N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-phenyl-1,2-dihydrobenzo[e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 170424579
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine?
The IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine (CID 174319615) is N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine.
What is the SMILES notation for N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine?
The canonical SMILES for N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine is c1ccc(C2Nc3c(ccc4ccc5ccc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)cc5c34)O2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine?
The InChIKey is LYRGDIIMSOPVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2OS/c1-3-10-31(11-4-1)45-46-44-40(48-45)24-21-30-19-18-29-20-23-36(28-38(29)43(30)44)47(34-13-5-2-6-14-34)35-15-9-12-32(26-35)33-22-25-42-39(27-33)37-16-7-8-17-41(37)49-42/h1-28,45-46H.
What are the key properties of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine?
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-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-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine is sourced from PubChem (CID 174319615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).