9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one

C55H40N2O3 — CID 159406690

About 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one (PubChem CID 159406690) has the molecular formula C55H40N2O3 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one.

Molecular Properties

• Compound Name: 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one
• PubChem CID: 159406690
• Molecular Formula: C55H40N2O3
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.30
• IUPAC Name: 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one
• SMILES: C=c1[nH]c(=O)c2cccc3c(N(C)C)ccc1c32.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C40H26O2.C15H14N2O/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30;1-9-10-7-8-13(17(2)3)11-5-4-6-12(14(10)11)15(18)16-9/h3-16,19-20,23-26H,1-2H3;4-8H,1H2,2-3H3,(H,16,18)
• InChIKey: LOAYDVVYGXMIJF-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one?

The IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one (CID 159406690) is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one.

What is the SMILES notation for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one?

The canonical SMILES for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one is C=c1[nH]c(=O)c2cccc3c(N(C)C)ccc1c32.COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1.

What is the InChIKey of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one?

The InChIKey is LOAYDVVYGXMIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O2.C15H14N2O/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30;1-9-10-7-8-13(17(2)3)11-5-4-6-12(14(10)11)15(18)16-9/h3-16,19-20,23-26H,1-2H3;4-8H,1H2,2-3H3,(H,16,18).

What are the key properties of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one?

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one has a molecular weight of 776.94 g/mol, XLogP of 10.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene;6-(dimethylamino)-3-methylidenebenzo[de]isoquinolin-1-one is sourced from PubChem (CID 159406690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).