N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine

C60H38N2S — CID 146508832

About N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine (PubChem CID 146508832) 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-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine
• PubChem CID: 146508832
• Molecular Formula: C60H38N2S
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.28
• IUPAC Name: N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine
• SMILES: c1ccc(-c2c3c(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)cccc3n3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C60H38N2S/c1-2-14-42(15-3-1)59-56-34-28-41-13-5-8-21-54(41)62(56)55-22-11-20-51(60(55)59)44-17-10-16-43(36-44)39-26-29-46(30-27-39)61(48-32-35-58-53(38-48)52-19-7-9-23-57(52)63-58)47-31-33-50-45(37-47)25-24-40-12-4-6-18-49(40)50/h1-38H
• InChIKey: RBJZRULSDZDPIV-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-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The IUPAC name of N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine (CID 146508832) is N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine.

What is the SMILES notation for N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine?

The canonical SMILES for N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine is c1ccc(-c2c3c(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)cccc3n3c2ccc2ccccc23)cc1.

What is the InChIKey of N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine?

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

What are the key properties of N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine?

N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-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-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 146508832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).