4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline

C₄₀H₂₉N — CID 123258415

About 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline

4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 123258415) has the molecular formula C₄₀H₂₉N and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 123258415
• Molecular Formula: C₄₀H₂₉N
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.23
• IUPAC Name: 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline
• SMILES: C1=CC(c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)C2=CCc3cccc4ccc1c2c34
• InChI: InChI=1S/C40H29N/c1-3-8-28(9-4-1)29-16-22-35(23-17-29)41(34-12-5-2-6-13-34)36-24-18-30(19-25-36)37-26-20-33-15-14-31-10-7-11-32-21-27-38(37)40(33)39(31)32/h1-20,22-27,37H,21H2
• InChIKey: TYYOCTVTIPSXJB-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline (CID 123258415) is 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline is C1=CC(c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)C2=CCc3cccc4ccc1c2c34.

What is the InChIKey of 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is TYYOCTVTIPSXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N/c1-3-8-28(9-4-1)29-16-22-35(23-17-29)41(34-12-5-2-6-13-34)36-24-18-30(19-25-36)37-26-20-33-15-14-31-10-7-11-32-21-27-38(37)40(33)39(31)32/h1-20,22-27,37H,21H2.

What are the key properties of 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 523.68 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 123258415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123258415 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.