3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline

C63H41N3OS — CID 171747596

About 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline

3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline (PubChem CID 171747596) has the molecular formula C63H41N3OS and a molecular weight of 888.11 g/mol. Its IUPAC name is 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline
• PubChem CID: 171747596
• Molecular Formula: C63H41N3OS
• Molecular Weight: 888.11 g/mol
• Exact Mass: 887.30
• IUPAC Name: 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)ccc3c3sc(-c5ccc6oc7ccccc7c6c5)nc43)c2)cc1
• InChI: InChI=1S/C63H41N3OS/c1-5-19-47(20-6-1)65(48-21-7-2-8-22-48)51-27-15-17-42(37-51)44-31-34-54-56(39-44)57-40-45(43-18-16-28-52(38-43)66(49-23-9-3-10-24-49)50-25-11-4-12-26-50)32-35-55(57)62-61(54)64-63(68-62)46-33-36-60-58(41-46)53-29-13-14-30-59(53)67-60/h1-41H
• InChIKey: RVVSDTRBYRQKCN-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 32.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.11
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline?

The IUPAC name of 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline (CID 171747596) is 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline.

What is the SMILES notation for 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline?

The canonical SMILES for 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)c3cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)ccc3c3sc(-c5ccc6oc7ccccc7c6c5)nc43)c2)cc1.

What is the InChIKey of 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline?

The InChIKey is RVVSDTRBYRQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3OS/c1-5-19-47(20-6-1)65(48-21-7-2-8-22-48)51-27-15-17-42(37-51)44-31-34-54-56(39-44)57-40-45(43-18-16-28-52(38-43)66(49-23-9-3-10-24-49)50-25-11-4-12-26-50)32-35-55(57)62-61(54)64-63(68-62)46-33-36-60-58(41-46)53-29-13-14-30-59(53)67-60/h1-41H.

What are the key properties of 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline?

3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline has a molecular weight of 888.11 g/mol, XLogP of 18.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171747596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).