1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C66H68N2Si2 — CID 140793532

About 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 140793532) has the molecular formula C66H68N2Si2 and a molecular weight of 945.46 g/mol. Its IUPAC name is 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 140793532
• Molecular Formula: C66H68N2Si2
• Molecular Weight: 945.46 g/mol
• Exact Mass: 944.49
• IUPAC Name: 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1ccc([Si](C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C66H68N2Si2/c1-43(2)59-41-63(67(51-27-31-53(32-28-51)69(7,8)9)61-39-49(25-23-45(61)5)47-19-15-13-16-20-47)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)68(52-29-33-54(34-30-52)70(10,11)12)62-40-50(26-24-46(62)6)48-21-17-14-18-22-48/h13-44H,1-12H3
• InChIKey: OPZUTNUWGPVUTJ-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.46
LogP ≤ 5	18.81
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 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 140793532) is 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is Cc1ccc(-c2ccccc2)cc1N(c1ccc([Si](C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4cc(-c5ccccc5)ccc4C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is OPZUTNUWGPVUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N2Si2/c1-43(2)59-41-63(67(51-27-31-53(32-28-51)69(7,8)9)61-39-49(25-23-45(61)5)47-19-15-13-16-20-47)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)68(52-29-33-54(34-30-52)70(10,11)12)62-40-50(26-24-46(62)6)48-21-17-14-18-22-48/h13-44H,1-12H3.

What are the key properties of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 945.46 g/mol, XLogP of 18.81, 12 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(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 140793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).