5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine

C66H68N2Si2 — CID 58879327

About 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine

5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine (PubChem CID 58879327) has the molecular formula C66H68N2Si2 and a molecular weight of 945.46 g/mol. Its IUPAC name is 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine.

Molecular Properties

• Compound Name: 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine
• PubChem CID: 58879327
• Molecular Formula: C66H68N2Si2
• Molecular Weight: 945.46 g/mol
• Exact Mass: 944.49
• IUPAC Name: 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine
• SMILES: Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccc([Si](C)(C)C)c4c5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7cccc(C)c7)cc6c6ccc([Si](C)(C)C)c(c3c24)c65)c1
• InChI: InChI=1S/C66H68N2Si2/c1-41-17-15-19-47(37-41)67(45-25-21-43(22-26-45)65(3,4)5)49-29-31-51-55(39-49)53-33-35-57(69(9,10)11)64-60-52-32-30-50(40-56(52)54-34-36-58(70(12,13)14)63(62(54)60)59(51)61(53)64)68(48-20-16-18-42(2)38-48)46-27-23-44(24-28-46)66(6,7)8/h15-40H,1-14H3
• InChIKey: ULAVNYQFWGEFRV-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.46
LogP ≤ 5	18.72
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine?

The IUPAC name of 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine (CID 58879327) is 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine.

What is the SMILES notation for 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine?

The canonical SMILES for 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccc([Si](C)(C)C)c4c5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7cccc(C)c7)cc6c6ccc([Si](C)(C)C)c(c3c24)c65)c1.

What is the InChIKey of 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine?

The InChIKey is ULAVNYQFWGEFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N2Si2/c1-41-17-15-19-47(37-41)67(45-25-21-43(22-26-45)65(3,4)5)49-29-31-51-55(39-49)53-33-35-57(69(9,10)11)64-60-52-32-30-50(40-56(52)54-34-36-58(70(12,13)14)63(62(54)60)59(51)61(53)64)68(48-20-16-18-42(2)38-48)46-27-23-44(24-28-46)66(6,7)8/h15-40H,1-14H3.

What are the key properties of 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine?

5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine has a molecular weight of 945.46 g/mol, XLogP of 18.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine is sourced from PubChem (CID 58879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).