N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine

C60H38N2S — CID 146508524

About N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine (PubChem CID 146508524) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine
• PubChem CID: 146508524
• Molecular Formula: C60H38N2S
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.28
• IUPAC Name: N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine
• SMILES: c1ccc(-c2c3c(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)cccc3n3cc4ccccc4cc23)cc1
• InChI: InChI=1S/C60H38N2S/c1-2-13-41(14-3-1)59-56-36-43-15-4-5-16-46(43)38-61(56)55-22-11-21-52(60(55)59)44-18-10-17-42(34-44)39-26-28-47(29-27-39)62(49-31-33-58-54(37-49)53-20-8-9-23-57(53)63-58)48-30-32-51-45(35-48)25-24-40-12-6-7-19-50(40)51/h1-38H
• InChIKey: UNGFWMSXPMOVIJ-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The IUPAC name of N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine (CID 146508524) is N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine.

What is the SMILES notation for N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The canonical SMILES for N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine is c1ccc(-c2c3c(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)cccc3n3cc4ccccc4cc23)cc1.

What is the InChIKey of N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The InChIKey is UNGFWMSXPMOVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-2-13-41(14-3-1)59-56-36-43-15-4-5-16-46(43)38-61(56)55-22-11-21-52(60(55)59)44-18-10-17-42(34-44)39-26-28-47(29-27-39)62(49-31-33-58-54(37-49)53-20-8-9-23-57(53)63-58)48-30-32-51-45(35-48)25-24-40-12-6-7-19-50(40)51/h1-38H.

What are the key properties of N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine?

N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine has a molecular weight of 819.05 g/mol, XLogP of 17.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 146508524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).