6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C50H30N2 — CID 154591772

About 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 154591772) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

• Compound Name: 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
• PubChem CID: 154591772
• Molecular Formula: C50H30N2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.24
• IUPAC Name: 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
• SMILES: c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc7cc8ccccc8cc7c6)ccc5c4)cc4c(-c5ccccc5)nc5cccc2c5c34)cc1
• InChI: InChI=1S/C50H30N2/c1-3-10-31(11-4-1)49-43-16-9-17-45-47(43)48-44(50(51-45)32-12-5-2-6-13-32)29-42(30-46(48)52-49)40-23-20-35-25-36(18-19-37(35)26-40)38-21-22-39-24-33-14-7-8-15-34(33)27-41(39)28-38/h1-30H
• InChIKey: XFJZPAPHSUZWET-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	13.50
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 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The IUPAC name of 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 154591772) is 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

What is the SMILES notation for 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The canonical SMILES for 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc7cc8ccccc8cc7c6)ccc5c4)cc4c(-c5ccccc5)nc5cccc2c5c34)cc1.

What is the InChIKey of 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

The InChIKey is XFJZPAPHSUZWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2/c1-3-10-31(11-4-1)49-43-16-9-17-45-47(43)48-44(50(51-45)32-12-5-2-6-13-32)29-42(30-46(48)52-49)40-23-20-35-25-36(18-19-37(35)26-40)38-21-22-39-24-33-14-7-8-15-34(33)27-41(39)28-38/h1-30H.

What are the key properties of 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?

6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 658.80 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-anthracen-2-ylnaphthalen-2-yl)-3,10-diphenyl-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 154591772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).