1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C74H80N2O2Si2 — CID 153297491

About 1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 153297491) has the molecular formula C74H80N2O2Si2 and a molecular weight of 1085.64 g/mol. Its IUPAC name is 1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-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(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 153297491
• Molecular Formula: C74H80N2O2Si2
• Molecular Weight: 1085.64 g/mol
• Exact Mass: 1084.58
• IUPAC Name: 1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc2c(oc3c(C(C)(C)C)cccc32)c1N(c1ccc([Si](C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4c(C)ccc5c4oc4c(C(C)(C)C)cccc45)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C74H80N2O2Si2/c1-43(2)59-41-63(75(47-27-31-49(32-28-47)79(13,14)15)67-45(5)25-35-55-53-21-19-23-61(73(7,8)9)69(53)77-71(55)67)57-40-38-52-60(44(3)4)42-64(58-39-37-51(59)65(57)66(52)58)76(48-29-33-50(34-30-48)80(16,17)18)68-46(6)26-36-56-54-22-20-24-62(74(10,11)12)70(54)78-72(56)68/h19-44H,1-18H3
• InChIKey: JQRAACIFAMEJTI-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.64
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(6-tert-butyl-3-methyldibenzofuran-4-yl)-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(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 153297491) is 1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-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(6-tert-butyl-3-methyldibenzofuran-4-yl)-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(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is Cc1ccc2c(oc3c(C(C)(C)C)cccc32)c1N(c1ccc([Si](C)(C)C)cc1)c1cc(C(C)C)c2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4c(C)ccc5c4oc4c(C(C)(C)C)cccc45)cc(C(C)C)c4ccc1c2c43.

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

The InChIKey is JQRAACIFAMEJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80N2O2Si2/c1-43(2)59-41-63(75(47-27-31-49(32-28-47)79(13,14)15)67-45(5)25-35-55-53-21-19-23-61(73(7,8)9)69(53)77-71(55)67)57-40-38-52-60(44(3)4)42-64(58-39-37-51(59)65(57)66(52)58)76(48-29-33-50(34-30-48)80(16,17)18)68-46(6)26-36-56-54-22-20-24-62(74(10,11)12)70(54)78-72(56)68/h19-44H,1-18H3.

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

1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 1085.64 g/mol, XLogP of 21.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 153297491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).