6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine

C52H52N2Si — CID 58098964

About 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine

6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine (PubChem CID 58098964) has the molecular formula C52H52N2Si and a molecular weight of 733.09 g/mol. Its IUPAC name is 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
• PubChem CID: 58098964
• Molecular Formula: C52H52N2Si
• Molecular Weight: 733.09 g/mol
• Exact Mass: 732.39
• IUPAC Name: 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
• SMILES: Cc1ccc(N(c2cc(C)c(C)c(C)c2)c2cc3c4ccccc4c(N(c4ccc([Si](C)(C)C)cc4)c4cc(C)c(C)c(C)c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C52H52N2Si/c1-33-19-21-40(22-20-33)53(42-27-34(2)38(6)35(3)28-42)51-31-49-46-16-12-14-18-48(46)52(32-50(49)45-15-11-13-17-47(45)51)54(43-29-36(4)39(7)37(5)30-43)41-23-25-44(26-24-41)55(8,9)10/h11-32H,1-10H3
• InChIKey: NRWSCDIOJLXOGZ-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.09
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine (CID 58098964) is 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine is Cc1ccc(N(c2cc(C)c(C)c(C)c2)c2cc3c4ccccc4c(N(c4ccc([Si](C)(C)C)cc4)c4cc(C)c(C)c(C)c4)cc3c3ccccc23)cc1.

What is the InChIKey of 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine?

The InChIKey is NRWSCDIOJLXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2Si/c1-33-19-21-40(22-20-33)53(42-27-34(2)38(6)35(3)28-42)51-31-49-46-16-12-14-18-48(46)52(32-50(49)45-15-11-13-17-47(45)51)54(43-29-36(4)39(7)37(5)30-43)41-23-25-44(26-24-41)55(8,9)10/h11-32H,1-10H3.

What are the key properties of 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine?

6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine has a molecular weight of 733.09 g/mol, XLogP of 14.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 58098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).