1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine

C54H58N4Si4 — CID 59592478

About 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine (PubChem CID 59592478) has the molecular formula C54H58N4Si4 and a molecular weight of 875.43 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine
• PubChem CID: 59592478
• Molecular Formula: C54H58N4Si4
• Molecular Weight: 875.43 g/mol
• Exact Mass: 874.37
• IUPAC Name: 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine
• SMILES: [C-]#[N+]c1ccc(N(c2cc([Si](C)(C)C)cc([Si](C)(C)C)c2)c2ccc3ccc4c(N(c5ccc([N+]#[C-])cc5)c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C54H58N4Si4/c1-55-39-19-23-41(24-20-39)57(43-31-45(59(3,4)5)35-46(32-43)60(6,7)8)51-29-17-37-16-28-50-52(30-18-38-15-27-49(51)53(37)54(38)50)58(42-25-21-40(56-2)22-26-42)44-33-47(61(9,10)11)36-48(34-44)62(12,13)14/h15-36H,3-14H3
• InChIKey: MYGNFZAIOASMBM-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 15.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.43
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine (CID 59592478) is 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine is [C-]#[N+]c1ccc(N(c2cc([Si](C)(C)C)cc([Si](C)(C)C)c2)c2ccc3ccc4c(N(c5ccc([N+]#[C-])cc5)c5cc([Si](C)(C)C)cc([Si](C)(C)C)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine?

The InChIKey is MYGNFZAIOASMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N4Si4/c1-55-39-19-23-41(24-20-39)57(43-31-45(59(3,4)5)35-46(32-43)60(6,7)8)51-29-17-37-16-28-50-52(30-18-38-15-27-49(51)53(37)54(38)50)58(42-25-21-40(56-2)22-26-42)44-33-47(61(9,10)11)36-48(34-44)62(12,13)14/h15-36H,3-14H3.

What are the key properties of 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine?

1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine has a molecular weight of 875.43 g/mol, XLogP of 14.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[3,5-bis(trimethylsilyl)phenyl]-1-N,6-N-bis(4-isocyanophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59592478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).