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

C54H56N2Si — CID 58098957

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

6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine (PubChem CID 58098957) has the molecular formula C54H56N2Si and a molecular weight of 761.14 g/mol. Its IUPAC name is 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
• PubChem CID: 58098957
• Molecular Formula: C54H56N2Si
• Molecular Weight: 761.14 g/mol
• Exact Mass: 760.42
• IUPAC Name: 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
• SMILES: CCc1cc(CC)cc(N(c2ccc(C)cc2)c2cc3c4ccccc4c(N(c4ccc([Si](C)(C)C)cc4)c4cc(CC)cc(CC)c4)cc3c3ccccc23)c1
• InChI: InChI=1S/C54H56N2Si/c1-9-38-29-39(10-2)32-44(31-38)55(42-23-21-37(5)22-24-42)53-35-51-48-18-14-16-20-50(48)54(36-52(51)47-17-13-15-19-49(47)53)56(43-25-27-46(28-26-43)57(6,7)8)45-33-40(11-3)30-41(12-4)34-45/h13-36H,9-12H2,1-8H3
• InChIKey: LVOUCBKESOEEEI-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.14
LogP ≤ 5	15.19
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,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine (CID 58098957) is 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine.

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

The canonical SMILES for 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine is CCc1cc(CC)cc(N(c2ccc(C)cc2)c2cc3c4ccccc4c(N(c4ccc([Si](C)(C)C)cc4)c4cc(CC)cc(CC)c4)cc3c3ccccc23)c1.

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

The InChIKey is LVOUCBKESOEEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2Si/c1-9-38-29-39(10-2)32-44(31-38)55(42-23-21-37(5)22-24-42)53-35-51-48-18-14-16-20-50(48)54(36-52(51)47-17-13-15-19-49(47)53)56(43-25-27-46(28-26-43)57(6,7)8)45-33-40(11-3)30-41(12-4)34-45/h13-36H,9-12H2,1-8H3.

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

6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine has a molecular weight of 761.14 g/mol, XLogP of 15.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 58098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).