5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine

C71H56N5+ — CID 123293718

About 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine

5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 123293718) has the molecular formula C71H56N5+ and a molecular weight of 979.26 g/mol. Its IUPAC name is 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 123293718
• Molecular Formula: C71H56N5+
• Molecular Weight: 979.26 g/mol
• Exact Mass: 978.45
• IUPAC Name: 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: CCC1(CC)Cc2ccc(N3c4ccccc4N(c4cc(N(c5ccccc5)c5cccc6ccccc56)cc(N(c5ccccc5)c5cccc6ccccc56)c4)c4ccccc43)cc2-c2c3ccccc3cc[n+]21
• InChI: InChI=1S/C71H56N5/c1-3-71(4-2)49-53-41-42-56(48-63(53)70-62-34-16-13-25-52(62)43-44-72(70)71)75-66-35-17-19-37-68(66)76(69-38-20-18-36-67(69)75)59-46-57(73(54-28-7-5-8-29-54)64-39-21-26-50-23-11-14-32-60(50)64)45-58(47-59)74(55-30-9-6-10-31-55)65-40-22-27-51-24-12-15-33-61(51)65/h5-48H,3-4,49H2,1-2H3/q+1
• InChIKey: PLLNQJWBUGVOIM-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 16.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.26
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 123293718) is 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine is CCC1(CC)Cc2ccc(N3c4ccccc4N(c4cc(N(c5ccccc5)c5cccc6ccccc56)cc(N(c5ccccc5)c5cccc6ccccc56)c4)c4ccccc43)cc2-c2c3ccccc3cc[n+]21.

What is the InChIKey of 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is PLLNQJWBUGVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56N5/c1-3-71(4-2)49-53-41-42-56(48-63(53)70-62-34-16-13-25-52(62)43-44-72(70)71)75-66-35-17-19-37-68(66)76(69-38-20-18-36-67(69)75)59-46-57(73(54-28-7-5-8-29-54)64-39-21-26-50-23-11-14-32-60(50)64)45-58(47-59)74(55-30-9-6-10-31-55)65-40-22-27-51-24-12-15-33-61(51)65/h5-48H,3-4,49H2,1-2H3/q+1.

What are the key properties of 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?

5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 979.26 g/mol, XLogP of 19.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 123293718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).