1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline

C56H42N2 — CID 59220542

About 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline

1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline (PubChem CID 59220542) has the molecular formula C56H42N2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline
• PubChem CID: 59220542
• Molecular Formula: C56H42N2
• Molecular Weight: 742.97 g/mol
• Exact Mass: 742.33
• IUPAC Name: 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline
• SMILES: c1ccc2c(c1)CCCN2c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc(N4CCCc5ccccc54)ccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C56H42N2/c1-2-16-40-33-42(26-25-37(40)13-1)55-48-29-27-44(58-32-12-19-39-15-5-10-24-54(39)58)36-52(48)56(50-34-41-17-3-6-20-45(41)46-21-7-8-22-47(46)50)49-30-28-43(35-51(49)55)57-31-11-18-38-14-4-9-23-53(38)57/h1-10,13-17,20-30,33-36H,11-12,18-19,31-32H2
• InChIKey: OHGCBHRWEWYAJA-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.97
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline?

The IUPAC name of 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline (CID 59220542) is 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline?

The canonical SMILES for 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline is c1ccc2c(c1)CCCN2c1ccc2c(-c3cc4ccccc4c4ccccc34)c3cc(N4CCCc5ccccc54)ccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline?

The InChIKey is OHGCBHRWEWYAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2/c1-2-16-40-33-42(26-25-37(40)13-1)55-48-29-27-44(58-32-12-19-39-15-5-10-24-54(39)58)36-52(48)56(50-34-41-17-3-6-20-45(41)46-21-7-8-22-47(46)50)49-30-28-43(35-51(49)55)57-31-11-18-38-14-4-9-23-53(38)57/h1-10,13-17,20-30,33-36H,11-12,18-19,31-32H2.

What are the key properties of 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline?

1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 742.97 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 59220542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).