1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine

C50H34N2 — CID 170410643

About 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine

1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine (PubChem CID 170410643) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine.

Molecular Properties

• Compound Name: 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
• PubChem CID: 170410643
• Molecular Formula: C50H34N2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.27
• IUPAC Name: 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
• SMILES: c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c5cccc(N(c6ccccc6)c6ccc7ccccc7c6)c5ccc4c3c2)cc1
• InChI: InChI=1S/C50H34N2/c1-3-16-40(17-4-1)51(42-26-22-35-12-7-9-14-38(35)32-42)44-28-24-37-25-29-46-45-20-11-21-50(48(45)31-30-47(46)49(37)34-44)52(41-18-5-2-6-19-41)43-27-23-36-13-8-10-15-39(36)33-43/h1-34H
• InChIKey: MZWOMWXDNQDBBS-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine?

The IUPAC name of 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine (CID 170410643) is 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine.

What is the SMILES notation for 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine?

The canonical SMILES for 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine is c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c5cccc(N(c6ccccc6)c6ccc7ccccc7c6)c5ccc4c3c2)cc1.

What is the InChIKey of 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine?

The InChIKey is MZWOMWXDNQDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-16-40(17-4-1)51(42-26-22-35-12-7-9-14-38(35)32-42)44-28-24-37-25-29-46-45-20-11-21-50(48(45)31-30-47(46)49(37)34-44)52(41-18-5-2-6-19-41)43-27-23-36-13-8-10-15-39(36)33-43/h1-34H.

What are the key properties of 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine?

1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine has a molecular weight of 662.84 g/mol, XLogP of 14.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine is sourced from PubChem (CID 170410643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).