9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine

C53H32N2OS — CID 177082399

IUPAC9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2ccc3c(c2)sc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)cc1
InChIInChI=1S/C53H32N2OS/c1-2-11-33(12-3-1)41-16-8-9-19-47(41)55(37-24-28-40-36(31-37)22-27-43-39-15-6-4-13-34(39)21-26-44(40)43)38-25-29-45-50(32-38)57-49-20-10-18-46(51(45)49)53-54-52-42-17-7-5-14-35(42)23-30-48(52)56-53/h1-32H
InChIKeyAQBKMDMUTYNZDW-UHFFFAOYSA-N
MW744.92 g/mol
LogP15.61
Rot. Bonds5

About 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine

9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 177082399) has the molecular formula C53H32N2OS and a molecular weight of 744.92 g/mol. Its IUPAC name is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
PubChem CID177082399
Molecular FormulaC53H32N2OS
Molecular Weight744.92 g/mol
Exact Mass744.22
IUPAC Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2ccc3c(c2)sc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)cc1
InChIInChI=1S/C53H32N2OS/c1-2-11-33(12-3-1)41-16-8-9-19-47(41)55(37-24-28-40-36(31-37)22-27-43-39-15-6-4-13-34(39)21-26-44(40)43)38-25-29-45-50(32-38)57-49-20-10-18-46(51(45)49)53-54-52-42-17-7-5-14-35(42)23-30-48(52)56-53/h1-32H
InChIKeyAQBKMDMUTYNZDW-UHFFFAOYSA-N
XLogP15.61
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-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

9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177081450
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177081499
N-(9-benzo[e][1,3]benzoxazol-2-yldibenzothiophen-3-yl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 177082295
N-dibenzothiophen-3-yl-N-(2-phenylphenyl)-2-(3-phenylphenyl)naphtho[1,2-g][1,3]benzoxazol-7-amine
CID 174293832
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081908
9-benzo[e][1,3]benzoxazol-2-yl-N-(2-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
CID 177081954
N,2-diphenyl-N-[3-(2-phenylphenanthro[2,1-e][1,3]benzoxazol-10-yl)phenyl]aniline
CID 170122375
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
CID 177082246
N-phenanthren-2-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-1-amine
CID 168805268
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166055539
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167411449

Frequently Asked Questions

What is the IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine (CID 177082399) is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(ccc4c5ccccc5ccc34)c2)c2ccc3c(c2)sc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)cc1.
What is the InChIKey of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is AQBKMDMUTYNZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2OS/c1-2-11-33(12-3-1)41-16-8-9-19-47(41)55(37-24-28-40-36(31-37)22-27-43-39-15-6-4-13-34(39)21-26-44(40)43)38-25-29-45-50(32-38)57-49-20-10-18-46(51(45)49)53-54-52-42-17-7-5-14-35(42)23-30-48(52)56-53/h1-32H.
What are the key properties of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine?
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 744.92 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 177082399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).