9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine

C46H34N4 — CID 58855180

About 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine

9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine (PubChem CID 58855180) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
• PubChem CID: 58855180
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine
• SMILES: Cc1c2ccc(N(c3ccccn3)c3cccc4ccccc34)cc2c(C)c2ccc(N(c3ccccn3)c3cccc4ccccc34)cc12
• InChI: InChI=1S/C46H34N4/c1-31-37-25-23-36(50(46-22-8-10-28-48-46)44-20-12-16-34-14-4-6-18-40(34)44)30-42(37)32(2)38-26-24-35(29-41(31)38)49(45-21-7-9-27-47-45)43-19-11-15-33-13-3-5-17-39(33)43/h3-30H,1-2H3
• InChIKey: IXTNQJQZXPCFEN-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?

The IUPAC name of 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine (CID 58855180) is 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine.

What is the SMILES notation for 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?

The canonical SMILES for 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine is Cc1c2ccc(N(c3ccccn3)c3cccc4ccccc34)cc2c(C)c2ccc(N(c3ccccn3)c3cccc4ccccc34)cc12.

What is the InChIKey of 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?

The InChIKey is IXTNQJQZXPCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-31-37-25-23-36(50(46-22-8-10-28-48-46)44-20-12-16-34-14-4-6-18-40(34)44)30-42(37)32(2)38-26-24-35(29-41(31)38)49(45-21-7-9-27-47-45)43-19-11-15-33-13-3-5-17-39(33)43/h3-30H,1-2H3.

What are the key properties of 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine?

9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine has a molecular weight of 642.81 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-dimethyl-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dipyridin-2-ylanthracene-2,6-diamine is sourced from PubChem (CID 58855180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).